(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide

C24H24ClNO5 — CID 41075033

IUPAC(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C24H24ClNO5/c1-14(23(28)26-13-20(27)15-7-3-2-4-8-15)30-22-12-21-18(11-19(22)25)16-9-5-6-10-17(16)24(29)31-21/h2-4,7-8,11-12,14,20,27H,5-6,9-10,13H2,1H3,(H,26,28)/t14-,20+/m0/s1
InChIKeyBABOHPLXPKWQIW-VBKZILBWSA-N
MW441.91 g/mol
LogP3.94
Rot. Bonds6

About (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide

(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide (PubChem CID 41075033) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
PubChem CID41075033
Molecular FormulaC24H24ClNO5
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C24H24ClNO5/c1-14(23(28)26-13-20(27)15-7-3-2-4-8-15)30-22-12-21-18(11-19(22)25)16-9-5-6-10-17(16)24(29)31-21/h2-4,7-8,11-12,14,20,27H,5-6,9-10,13H2,1H3,(H,26,28)/t14-,20+/m0/s1
InChIKeyBABOHPLXPKWQIW-VBKZILBWSA-N
XLogP3.94
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7582319
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
4-[[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 41096971
3-[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propyl-dimethylazanium
CID 7600189
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 155968592
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
CID 40634128
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(cyclohexylmethyl)propanamide
CID 146342734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The IUPAC name of (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) is (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide is C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The InChIKey is BABOHPLXPKWQIW-VBKZILBWSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-14(23(28)26-13-20(27)15-7-3-2-4-8-15)30-22-12-21-18(11-19(22)25)16-9-5-6-10-17(16)24(29)31-21/h2-4,7-8,11-12,14,20,27H,5-6,9-10,13H2,1H3,(H,26,28)/t14-,20+/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide has a molecular weight of 441.91 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide is sourced from PubChem (CID 41075033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).