(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid

C18H17ClO4 — CID 146175405

IUPAC(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCOCOc1ccc(C)cc1/C(=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO4/c1-12-3-8-17(23-11-22-2)16(9-12)15(10-18(20)21)13-4-6-14(19)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-10+
InChIKeyAQFUSLIWHMJJEA-XNTDXEJSSA-N
MW332.78 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid

(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid (PubChem CID 146175405) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid
PubChem CID146175405
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCOCOc1ccc(C)cc1/C(=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO4/c1-12-3-8-17(23-11-22-2)16(9-12)15(10-18(20)21)13-4-6-14(19)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-10+
InChIKeyAQFUSLIWHMJJEA-XNTDXEJSSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2,5-bis(methoxymethoxy)phenyl]-3-phenylprop-2-enoate
CID 146188956
(Z)-3-(2-methoxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83564407
(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731497
1-[2-[(4-chlorophenyl)methoxy]-5-methylphenyl]-2-methoxyethanone
CID 82051875
3-[(Z)-2-bromo-1-[2-(methoxymethoxy)-5-methylphenyl]ethenyl]thiophene
CID 146174493
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
1-[5-chloro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 75529973
(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 67731438
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid (CID 146175405) is (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid is COCOc1ccc(C)cc1/C(=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is AQFUSLIWHMJJEA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12-3-8-17(23-11-22-2)16(9-12)15(10-18(20)21)13-4-6-14(19)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid?
(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 332.78 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 146175405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).