(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C27H24N2O2 — CID 155537645

IUPAC(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-24(20-7-5-4-6-8-20)27(21-12-9-19(10-13-21)11-16-26(30)31)22-14-15-25-23(17-22)18-28-29(25)2/h4-18H,3H2,1-2H3,(H,30,31)/b16-11+,27-24+
InChIKeyPSINVMUWFHXKSA-GSDWXQOLSA-N
MW408.50 g/mol
LogP6.04
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 155537645) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID155537645
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-24(20-7-5-4-6-8-20)27(21-12-9-19(10-13-21)11-16-26(30)31)22-14-15-25-23(17-22)18-28-29(25)2/h4-18H,3H2,1-2H3,(H,30,31)/b16-11+,27-24+
InChIKeyPSINVMUWFHXKSA-GSDWXQOLSA-N
XLogP6.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 155537645) is (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is PSINVMUWFHXKSA-GSDWXQOLSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-3-24(20-7-5-4-6-8-20)27(21-12-9-19(10-13-21)11-16-26(30)31)22-14-15-25-23(17-22)18-28-29(25)2/h4-18H,3H2,1-2H3,(H,30,31)/b16-11+,27-24+.
What are the key properties of (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 408.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155537645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).