3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

C18H18ClNO4 — CID 173208401

IUPAC3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C(Cl)=Cc2ccc(N)c(OC)c2)c1
InChIInChI=1S/C18H18ClNO4/c1-22-12-5-7-16(23-2)13(10-12)18(21)14(19)8-11-4-6-15(20)17(9-11)24-3/h4-10H,20H2,1-3H3
InChIKeyWYYRIHHJXBSAID-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.76
Rot. Bonds6

About 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 173208401) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID173208401
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C(Cl)=Cc2ccc(N)c(OC)c2)c1
InChIInChI=1S/C18H18ClNO4/c1-22-12-5-7-16(23-2)13(10-12)18(21)14(19)8-11-4-6-15(20)17(9-11)24-3/h4-10H,20H2,1-3H3
InChIKeyWYYRIHHJXBSAID-UHFFFAOYSA-N
XLogP3.76
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208856
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173226487
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-2-methoxyprop-2-en-1-one
CID 162917164
2,4-dimethoxyaniline;sulfuric acid
CID 160678823
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
(Z)-2-(2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950731
2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 146006289
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 173208401) is 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)C(Cl)=Cc2ccc(N)c(OC)c2)c1.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WYYRIHHJXBSAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-22-12-5-7-16(23-2)13(10-12)18(21)14(19)8-11-4-6-15(20)17(9-11)24-3/h4-10H,20H2,1-3H3.
What are the key properties of 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 347.80 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).