3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid

C39H29Br4ClO4 — CID 87464150

IUPAC3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
SMILESCc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OC(Cl)(C=C(c1ccc(Br)cc1)c1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C39H29Br4ClO4/c1-25-22-34(47-21-20-35(26-2-10-30(40)11-3-26)27-4-12-31(41)13-5-27)18-19-37(25)48-39(44,24-38(45)46)23-36(28-6-14-32(42)15-7-28)29-8-16-33(43)17-9-29/h2-20,22-23H,21,24H2,1H3,(H,45,46)
InChIKeyWOHSAEINFYKDNB-UHFFFAOYSA-N
MW916.73 g/mol
LogP12.48
Rot. Bonds12

About 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid

3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid (PubChem CID 87464150) has the molecular formula C39H29Br4ClO4 and a molecular weight of 916.73 g/mol. Its IUPAC name is 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid.

Molecular Properties

Compound Name3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
PubChem CID87464150
Molecular FormulaC39H29Br4ClO4
Molecular Weight916.73 g/mol
Exact Mass911.85
IUPAC Name3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
SMILESCc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OC(Cl)(C=C(c1ccc(Br)cc1)c1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C39H29Br4ClO4/c1-25-22-34(47-21-20-35(26-2-10-30(40)11-3-26)27-4-12-31(41)13-5-27)18-19-37(25)48-39(44,24-38(45)46)23-36(28-6-14-32(42)15-7-28)29-8-16-33(43)17-9-29/h2-20,22-23H,21,24H2,1H3,(H,45,46)
InChIKeyWOHSAEINFYKDNB-UHFFFAOYSA-N
XLogP12.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.73
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid?
The IUPAC name of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid (CID 87464150) is 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid.
What is the SMILES notation for 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid?
The canonical SMILES for 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid is Cc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OC(Cl)(C=C(c1ccc(Br)cc1)c1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid?
The InChIKey is WOHSAEINFYKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29Br4ClO4/c1-25-22-34(47-21-20-35(26-2-10-30(40)11-3-26)27-4-12-31(41)13-5-27)18-19-37(25)48-39(44,24-38(45)46)23-36(28-6-14-32(42)15-7-28)29-8-16-33(43)17-9-29/h2-20,22-23H,21,24H2,1H3,(H,45,46).
What are the key properties of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid?
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid has a molecular weight of 916.73 g/mol, XLogP of 12.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid is sourced from PubChem (CID 87464150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).