4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid

C30H24O5 — CID 67767796

IUPAC4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
SMILESO=C(O)c1ccc(/C=C(\Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C30H24O5/c31-29(32)27-16-13-23(20-28(27)30(33)34)19-24(17-21-7-3-1-4-8-21)18-22-11-14-26(15-12-22)35-25-9-5-2-6-10-25/h1-16,19-20H,17-18H2,(H,31,32)(H,33,34)/b24-19+
InChIKeyMXTMNMWNPBMDRQ-LYBHJNIJSA-N
MW464.52 g/mol
LogP6.74
Rot. Bonds9

About 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid

4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid (PubChem CID 67767796) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid.

Molecular Properties

Compound Name4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
PubChem CID67767796
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
SMILESO=C(O)c1ccc(/C=C(\Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C30H24O5/c31-29(32)27-16-13-23(20-28(27)30(33)34)19-24(17-21-7-3-1-4-8-21)18-22-11-14-26(15-12-22)35-25-9-5-2-6-10-25/h1-16,19-20H,17-18H2,(H,31,32)(H,33,34)/b24-19+
InChIKeyMXTMNMWNPBMDRQ-LYBHJNIJSA-N
XLogP6.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
CID 67767877
dimethyl 4-[(E)-2-benzyl-3-hydroxy-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
CID 67768012
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
4-[(E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enyl]phenol
CID 46867451
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid?
The IUPAC name of 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid (CID 67767796) is 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid.
What is the SMILES notation for 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid?
The canonical SMILES for 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid is O=C(O)c1ccc(/C=C(\Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid?
The InChIKey is MXTMNMWNPBMDRQ-LYBHJNIJSA-N. The full InChI is InChI=1S/C30H24O5/c31-29(32)27-16-13-23(20-28(27)30(33)34)19-24(17-21-7-3-1-4-8-21)18-22-11-14-26(15-12-22)35-25-9-5-2-6-10-25/h1-16,19-20H,17-18H2,(H,31,32)(H,33,34)/b24-19+.
What are the key properties of 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid?
4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid has a molecular weight of 464.52 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid is sourced from PubChem (CID 67767796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).