2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H26ClNO4 — CID 87716876

IUPAC2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCN(CC)CC(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C20H26ClNO4/c1-3-22(4-2)11-13(23)12-25-19-10-18-16(9-17(19)21)14-7-5-6-8-15(14)20(24)26-18/h9-10,13,23H,3-8,11-12H2,1-2H3
InChIKeyVJCIYBKLSAPENN-UHFFFAOYSA-N
MW379.88 g/mol
LogP3.41
Rot. Bonds7

About 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 87716876) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID87716876
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCN(CC)CC(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C20H26ClNO4/c1-3-22(4-2)11-13(23)12-25-19-10-18-16(9-17(19)21)14-7-5-6-8-15(14)20(24)26-18/h9-10,13,23H,3-8,11-12H2,1-2H3
InChIKeyVJCIYBKLSAPENN-UHFFFAOYSA-N
XLogP3.41
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one 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

2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 155968592
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
CID 4914818
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503
7-chloro-6-propoxy-1,2,3,4-tetrahydroxanthen-9-one
CID 23910904
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2252859
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 41075033
2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 124897982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 87716876) is 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCN(CC)CC(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3.
What is the InChIKey of 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is VJCIYBKLSAPENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-3-22(4-2)11-13(23)12-25-19-10-18-16(9-17(19)21)14-7-5-6-8-15(14)20(24)26-18/h9-10,13,23H,3-8,11-12H2,1-2H3.
What are the key properties of 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 379.88 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 87716876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).