1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone

C18H20ClNO4 — CID 168638947

IUPAC1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NCC(O)CCl)c1O
InChIInChI=1S/C18H20ClNO4/c1-12(21)15-7-8-16(24-11-13-5-3-2-4-6-13)17(18(15)23)20-10-14(22)9-19/h2-8,14,20,22-23H,9-11H2,1H3
InChIKeyQNLWTTDISPZWSF-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.19
Rot. Bonds8

About 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone

1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone (PubChem CID 168638947) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
PubChem CID168638947
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NCC(O)CCl)c1O
InChIInChI=1S/C18H20ClNO4/c1-12(21)15-7-8-16(24-11-13-5-3-2-4-6-13)17(18(15)23)20-10-14(22)9-19/h2-8,14,20,22-23H,9-11H2,1H3
InChIKeyQNLWTTDISPZWSF-UHFFFAOYSA-N
XLogP3.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168582594
1-chloro-3-(2-phenylmethoxyanilino)propan-2-ol
CID 168636481
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone (CID 168638947) is 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2)c(NCC(O)CCl)c1O.
What is the InChIKey of 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The InChIKey is QNLWTTDISPZWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-12(21)15-7-8-16(24-11-13-5-3-2-4-6-13)17(18(15)23)20-10-14(22)9-19/h2-8,14,20,22-23H,9-11H2,1H3.
What are the key properties of 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone has a molecular weight of 349.81 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 168638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).