benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C25H24ClNO4 — CID 1005899

IUPACbenzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO4/c1-25(2)12-18(28)21-19(13-25)31-23(27)22(20(21)16-8-10-17(26)11-9-16)24(29)30-14-15-6-4-3-5-7-15/h3-11,20H,12-14,27H2,1-2H3/t20-/m0/s1
InChIKeyWSDGGKBASRLSBF-FQEVSTJZSA-N
MW437.92 g/mol
LogP5.01
Rot. Bonds4

About benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1005899) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1005899
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Namebenzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO4/c1-25(2)12-18(28)21-19(13-25)31-23(27)22(20(21)16-8-10-17(26)11-9-16)24(29)30-14-15-6-4-3-5-7-15/h3-11,20H,12-14,27H2,1-2H3/t20-/m0/s1
InChIKeyWSDGGKBASRLSBF-FQEVSTJZSA-N
XLogP5.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
2-methoxyethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3728052
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004649
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1005899) is benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is WSDGGKBASRLSBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-25(2)12-18(28)21-19(13-25)31-23(27)22(20(21)16-8-10-17(26)11-9-16)24(29)30-14-15-6-4-3-5-7-15/h3-11,20H,12-14,27H2,1-2H3/t20-/m0/s1.
What are the key properties of benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 437.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1005899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).