3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

C17H15ClO3 — CID 77077082

IUPAC3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)cc1OCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H15ClO3/c1-12-5-7-15(18)10-16(12)21-11-14-4-2-3-13(9-14)6-8-17(19)20/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPPSSXJJCUFFFDP-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.33
Rot. Bonds5

About 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 77077082) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID77077082
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)cc1OCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H15ClO3/c1-12-5-7-15(18)10-16(12)21-11-14-4-2-3-13(9-14)6-8-17(19)20/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPPSSXJJCUFFFDP-UHFFFAOYSA-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-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
CID 91682932
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-(3-chlorophenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 2780937

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (CID 77077082) is 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is Cc1ccc(Cl)cc1OCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is PPSSXJJCUFFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-12-5-7-15(18)10-16(12)21-11-14-4-2-3-13(9-14)6-8-17(19)20/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]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 3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77077082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).