(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid

C20H17ClO3 — CID 173240825

IUPAC(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO3/c1-24-14-19(20(22)23)18-9-5-4-8-16(18)7-3-2-6-15-10-12-17(21)13-11-15/h2-14H,1H3,(H,22,23)/b6-2+,7-3?,19-14+
InChIKeyAEJZGWMKMUWLTN-LZJGRKDDSA-N
MW340.81 g/mol
LogP5.14
Rot. Bonds6

About (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 173240825) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID173240825
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO3/c1-24-14-19(20(22)23)18-9-5-4-8-16(18)7-3-2-6-15-10-12-17(21)13-11-15/h2-14H,1H3,(H,22,23)/b6-2+,7-3?,19-14+
InChIKeyAEJZGWMKMUWLTN-LZJGRKDDSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
CID 173241139
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
CID 141295485
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
2-[2-(2-phenylethenyl)phenyl]but-2-enoic acid
CID 67279232
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
CID 70362962
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid (CID 173240825) is (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is AEJZGWMKMUWLTN-LZJGRKDDSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-24-14-19(20(22)23)18-9-5-4-8-16(18)7-3-2-6-15-10-12-17(21)13-11-15/h2-14H,1H3,(H,22,23)/b6-2+,7-3?,19-14+.
What are the key properties of (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 340.81 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 173240825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).