(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate

C21H18ClNO6 — CID 30793302

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)N[C@@H](CC(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO6/c1-12(24)23-18(13-2-4-15(22)5-3-13)10-20(26)28-11-14-8-21(27)29-19-9-16(25)6-7-17(14)19/h2-9,18,25H,10-11H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyNDNZFXFLKUSBJD-SFHVURJKSA-N
MW415.83 g/mol
LogP3.46
Rot. Bonds6

About (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 30793302) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID30793302
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)N[C@@H](CC(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO6/c1-12(24)23-18(13-2-4-15(22)5-3-13)10-20(26)28-11-14-8-21(27)29-19-9-16(25)6-7-17(14)19/h2-9,18,25H,10-11H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyNDNZFXFLKUSBJD-SFHVURJKSA-N
XLogP3.46
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793303
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate (CID 30793302) is (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)N[C@@H](CC(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is NDNZFXFLKUSBJD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-12(24)23-18(13-2-4-15(22)5-3-13)10-20(26)28-11-14-8-21(27)29-19-9-16(25)6-7-17(14)19/h2-9,18,25H,10-11H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 415.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 30793302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).