2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid

C20H22ClNO6 — CID 137456531

IUPAC2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C20H22ClNO6/c1-11(20(23)24)18(12-6-7-15(25-2)14(21)8-12)22-13-9-16(26-3)19(28-5)17(10-13)27-4/h6-10,18,22H,1H2,2-5H3,(H,23,24)
InChIKeyUJTAWWVJMRPHPA-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.17
Rot. Bonds9

About 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid

2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid (PubChem CID 137456531) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid
PubChem CID137456531
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C20H22ClNO6/c1-11(20(23)24)18(12-6-7-15(25-2)14(21)8-12)22-13-9-16(26-3)19(28-5)17(10-13)27-4/h6-10,18,22H,1H2,2-5H3,(H,23,24)
InChIKeyUJTAWWVJMRPHPA-UHFFFAOYSA-N
XLogP4.17
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-anilino-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65026961
ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate
CID 131974505
2-(3-chloro-4-methoxyphenyl)-2-(3-methylanilino)acetic acid
CID 65026414
2-(3-chloro-4-methoxyphenyl)-2-(3-fluoroanilino)acetic acid
CID 65026525
2-(3-chloroanilino)-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65027018
2-(3-chloro-4-methoxyphenyl)-2-(2-methylanilino)acetic acid
CID 65026303
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid (CID 137456531) is 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid is C=C(C(=O)O)C(Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid?
The InChIKey is UJTAWWVJMRPHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-11(20(23)24)18(12-6-7-15(25-2)14(21)8-12)22-13-9-16(26-3)19(28-5)17(10-13)27-4/h6-10,18,22H,1H2,2-5H3,(H,23,24).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid?
2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid has a molecular weight of 407.85 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 137456531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).