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

C16H13ClO3 — CID 20984640

IUPAC3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyLEJCVUFDLHHJGS-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.02
Rot. Bonds5

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

3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20984640) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20984640
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyLEJCVUFDLHHJGS-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.02
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-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
3-[4-[(3-chlorophenyl)methoxymethyl]phenyl]prop-2-enoic acid
CID 77056894
N-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22685923
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20984640) is 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is LEJCVUFDLHHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-14-5-1-4-13(9-14)11-20-15-6-2-3-12(10-15)7-8-16(18)19/h1-10H,11H2,(H,18,19).
What are the key properties of 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 288.73 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).