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

C17H15ClO3 — CID 115957240

IUPAC(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C17H15ClO3/c1-12-4-2-6-14(8-9-16(19)20)17(12)21-11-13-5-3-7-15(18)10-13/h2-10H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyCIHQMRCDEPQMAM-CMDGGOBGSA-N
MW302.76 g/mol
LogP4.33
Rot. Bonds5

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

(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 115957240) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID115957240
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C17H15ClO3/c1-12-4-2-6-14(8-9-16(19)20)17(12)21-11-13-5-3-7-15(18)10-13/h2-10H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyCIHQMRCDEPQMAM-CMDGGOBGSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.33
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-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid (CID 115957240) is (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCc1cccc(Cl)c1.
What is the InChIKey of (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is CIHQMRCDEPQMAM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-12-4-2-6-14(8-9-16(19)20)17(12)21-11-13-5-3-7-15(18)10-13/h2-10H,11H2,1H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).