2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde

C28H25ClN2O3 — CID 142147013

IUPAC2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde
SMILESO=CCc1c(-c2ccccc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2oc1=O
InChIInChI=1S/C28H25ClN2O3/c29-25-18-26-24(27(20-7-3-1-4-8-20)23(11-16-32)28(33)34-26)17-21(25)19-30-12-14-31(15-13-30)22-9-5-2-6-10-22/h1-10,16-18H,11-15,19H2
InChIKeyCWIAAFSOSABCDD-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.18
Rot. Bonds6

About 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde

2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde (PubChem CID 142147013) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde
PubChem CID142147013
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde
SMILESO=CCc1c(-c2ccccc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2oc1=O
InChIInChI=1S/C28H25ClN2O3/c29-25-18-26-24(27(20-7-3-1-4-8-20)23(11-16-32)28(33)34-26)17-21(25)19-30-12-14-31(15-13-30)22-9-5-2-6-10-22/h1-10,16-18H,11-15,19H2
InChIKeyCWIAAFSOSABCDD-UHFFFAOYSA-N
XLogP5.18
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde 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

7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one
CID 141046520
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 22267295
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267273
1-[(4,6-dichloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 116518761
4-[(4-phenylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3784957
2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 22267209
3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
CID 134145628
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde?
The IUPAC name of 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde (CID 142147013) is 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde.
What is the SMILES notation for 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde?
The canonical SMILES for 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde is O=CCc1c(-c2ccccc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2oc1=O.
What is the InChIKey of 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde?
The InChIKey is CWIAAFSOSABCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c29-25-18-26-24(27(20-7-3-1-4-8-20)23(11-16-32)28(33)34-26)17-21(25)19-30-12-14-31(15-13-30)22-9-5-2-6-10-22/h1-10,16-18H,11-15,19H2.
What are the key properties of 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde?
2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde has a molecular weight of 472.97 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]chromen-3-yl]acetaldehyde is sourced from PubChem (CID 142147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).