2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C27H27ClN2O4 — CID 3431232

IUPAC2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H27ClN2O4/c1-4-32-21-11-17(10-19(28)25(21)33-15-16-8-6-5-7-9-16)23-18(14-29)26(30)34-22-13-27(2,3)12-20(31)24(22)23/h5-11,23H,4,12-13,15,30H2,1-3H3
InChIKeyBHZFSAXJTDOSCA-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.77
Rot. Bonds6

About 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3431232) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3431232
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H27ClN2O4/c1-4-32-21-11-17(10-19(28)25(21)33-15-16-8-6-5-7-9-16)23-18(14-29)26(30)34-22-13-27(2,3)12-20(31)24(22)23/h5-11,23H,4,12-13,15,30H2,1-3H3
InChIKeyBHZFSAXJTDOSCA-UHFFFAOYSA-N
XLogP5.77
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4045389
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
CID 51852535
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]acetic acid
CID 5031652
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate
CID 163121137
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4623336

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3431232) is 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is BHZFSAXJTDOSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-4-32-21-11-17(10-19(28)25(21)33-15-16-8-6-5-7-9-16)23-18(14-29)26(30)34-22-13-27(2,3)12-20(31)24(22)23/h5-11,23H,4,12-13,15,30H2,1-3H3.
What are the key properties of 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 478.98 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3431232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).