(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C18H18O4 — CID 42314643

IUPAC(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C18H18O4/c1-13-4-3-5-15(10-13)12-22-16-8-6-14(7-9-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b9-7+
InChIKeyAUTMVTHGSQRRAC-VQHVLOKHSA-N
MW298.34 g/mol
LogP3.68
Rot. Bonds6

About (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 42314643) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID42314643
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C18H18O4/c1-13-4-3-5-15(10-13)12-22-16-8-6-14(7-9-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b9-7+
InChIKeyAUTMVTHGSQRRAC-VQHVLOKHSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
3-methoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 6460672
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 42314643) is (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1cccc(C)c1.
What is the InChIKey of (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is AUTMVTHGSQRRAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-4-3-5-15(10-13)12-22-16-8-6-14(7-9-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 42314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).