3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C18H17ClO4 — CID 22687639

IUPAC3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H17ClO4/c1-12-3-5-13(6-4-12)11-23-18-15(19)9-14(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyIBHPUUJLIOWOOE-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.33
Rot. Bonds6

About 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 22687639) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID22687639
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H17ClO4/c1-12-3-5-13(6-4-12)11-23-18-15(19)9-14(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyIBHPUUJLIOWOOE-UHFFFAOYSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.33
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

(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 22687639) is 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is IBHPUUJLIOWOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12-3-5-13(6-4-12)11-23-18-15(19)9-14(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 332.78 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22687639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).