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

C17H16O3 — CID 6065791

IUPAC(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C17H16O3/c1-13-3-2-4-15(11-13)12-20-16-8-5-14(6-9-16)7-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b10-7+
InChIKeyDJDVQZCOIJLICF-JXMROGBWSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds5

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

(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6065791) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6065791
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C17H16O3/c1-13-3-2-4-15(11-13)12-20-16-8-5-14(6-9-16)7-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b10-7+
InChIKeyDJDVQZCOIJLICF-JXMROGBWSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(NZ)-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6272354
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
CID 974554
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6065791) is (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cccc(COc2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DJDVQZCOIJLICF-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-3-2-4-15(11-13)12-20-16-8-5-14(6-9-16)7-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6065791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).