(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C117H101Cl3O12 — CID 161419903

About (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 161419903) has the molecular formula C117H101Cl3O12 and a molecular weight of 1805.44 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 161419903
• Molecular Formula: C117H101Cl3O12
• Molecular Weight: 1805.44 g/mol
• Exact Mass: 1802.64
• IUPAC Name: (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)OCCO2.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C30H25ClO4.C29H25ClO3.C29H25ClO2.C29H26O3/c1-2-23(22-12-13-26-27(18-22)35-16-15-34-26)29(20-10-7-19(8-11-20)9-14-28(32)33)25-17-21-5-3-4-6-24(21)30(25)31;1-3-24(20-13-15-23(33-2)16-14-20)28(21-11-8-19(9-12-21)10-17-27(31)32)26-18-22-6-4-5-7-25(22)29(26)30;1-3-25(26-14-8-19(2)16-27(26)30)29(24-17-22-6-4-5-7-23(22)18-24)21-12-9-20(10-13-21)11-15-28(31)32;1-3-27(21-13-15-26(32-2)16-14-21)29(25-18-23-6-4-5-7-24(23)19-25)22-11-8-20(9-12-22)10-17-28(30)31/h3-14,18H,2,15-17H2,1H3,(H,32,33);4-17H,3,18H2,1-2H3,(H,31,32);4-17H,3,18H2,1-2H3,(H,31,32);4-18H,3,19H2,1-2H3,(H,30,31)/b14-9+,29-23+;17-10+,28-24+;15-11+,29-25+;17-10+,29-27+
• InChIKey: VWOYUCHBQKMHSC-IYKQATPJSA-N
• XLogP: 28.86
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1805.44
LogP ≤ 5	28.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 161419903) is (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)OCCO2.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1.

What is the InChIKey of (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is VWOYUCHBQKMHSC-IYKQATPJSA-N. The full InChI is InChI=1S/C30H25ClO4.C29H25ClO3.C29H25ClO2.C29H26O3/c1-2-23(22-12-13-26-27(18-22)35-16-15-34-26)29(20-10-7-19(8-11-20)9-14-28(32)33)25-17-21-5-3-4-6-24(21)30(25)31;1-3-24(20-13-15-23(33-2)16-14-20)28(21-11-8-19(9-12-21)10-17-27(31)32)26-18-22-6-4-5-7-25(22)29(26)30;1-3-25(26-14-8-19(2)16-27(26)30)29(24-17-22-6-4-5-7-23(22)18-24)21-12-9-20(10-13-21)11-15-28(31)32;1-3-27(21-13-15-26(32-2)16-14-21)29(25-18-23-6-4-5-7-24(23)19-25)22-11-8-20(9-12-22)10-17-28(30)31/h3-14,18H,2,15-17H2,1H3,(H,32,33);4-17H,3,18H2,1-2H3,(H,31,32);4-17H,3,18H2,1-2H3,(H,31,32);4-18H,3,19H2,1-2H3,(H,30,31)/b14-9+,29-23+;17-10+,28-24+;15-11+,29-25+;17-10+,29-27+.

What are the key properties of (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 1805.44 g/mol, XLogP of 28.86, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 161419903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).