4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid

C18H16O5 — CID 110447068

IUPAC4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16O5/c1-11(9-17(19)20)14-7-8-16(23-2)15(10-14)12-3-5-13(6-4-12)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-9+
InChIKeyNLYISAMNXILDKA-PKNBQFBNSA-N
MW312.32 g/mol
LogP3.55
Rot. Bonds5

About 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid (PubChem CID 110447068) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
PubChem CID110447068
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16O5/c1-11(9-17(19)20)14-7-8-16(23-2)15(10-14)12-3-5-13(6-4-12)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-9+
InChIKeyNLYISAMNXILDKA-PKNBQFBNSA-N
XLogP3.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid
CID 82543867
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid
CID 82544204
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl 4-methoxy-3-phenylbenzoate
CID 11010121

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid (CID 110447068) is 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid is COc1ccc(/C(C)=C/C(=O)O)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid?
The InChIKey is NLYISAMNXILDKA-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H16O5/c1-11(9-17(19)20)14-7-8-16(23-2)15(10-14)12-3-5-13(6-4-12)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-9+.
What are the key properties of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid?
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 110447068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).