3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid

C27H26O5 — CID 69135719

IUPAC3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC)c(C=CC(=O)O)c1
InChIInChI=1S/C27H26O5/c1-3-4-24(20-9-15-25(32-2)21(17-20)10-16-26(30)31)27(18-5-11-22(28)12-6-18)19-7-13-23(29)14-8-19/h5-17,28-29H,3-4H2,1-2H3,(H,30,31)
InChIKeyRMPHHOFJNIXSHM-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.96
Rot. Bonds8

About 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid

3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 69135719) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID69135719
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC)c(C=CC(=O)O)c1
InChIInChI=1S/C27H26O5/c1-3-4-24(20-9-15-25(32-2)21(17-20)10-16-26(30)31)27(18-5-11-22(28)12-6-18)19-7-13-23(29)14-8-19/h5-17,28-29H,3-4H2,1-2H3,(H,30,31)
InChIKeyRMPHHOFJNIXSHM-UHFFFAOYSA-N
XLogP5.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 16740066
2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
CID 59869376
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
CID 68799297
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid (CID 69135719) is 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid is CCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RMPHHOFJNIXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5/c1-3-4-24(20-9-15-25(32-2)21(17-20)10-16-26(30)31)27(18-5-11-22(28)12-6-18)19-7-13-23(29)14-8-19/h5-17,28-29H,3-4H2,1-2H3,(H,30,31).
What are the key properties of 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid?
3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 69135719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).