2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile

C32H29N3O3 — CID 22395334

IUPAC2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C32H29N3O3/c1-35(2)25-13-14-28-30(17-25)38-32(34)29(19-33)31(28)24-15-26(36-20-22-9-5-3-6-10-22)18-27(16-24)37-21-23-11-7-4-8-12-23/h3-18,31H,20-21,34H2,1-2H3
InChIKeySZIAHPXZZUPERW-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.13
Rot. Bonds8

About 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile

2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile (PubChem CID 22395334) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
PubChem CID22395334
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C32H29N3O3/c1-35(2)25-13-14-28-30(17-25)38-32(34)29(19-33)31(28)24-15-26(36-20-22-9-5-3-6-10-22)18-27(16-24)37-21-23-11-7-4-8-12-23/h3-18,31H,20-21,34H2,1-2H3
InChIKeySZIAHPXZZUPERW-UHFFFAOYSA-N
XLogP6.13
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 11406913
2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 3494014
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
CID 10111042
(4R)-2-amino-7-(dimethylamino)-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 845730
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
CID 3113922
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile (CID 22395334) is 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile is CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The InChIKey is SZIAHPXZZUPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-35(2)25-13-14-28-30(17-25)38-32(34)29(19-33)31(28)24-15-26(36-20-22-9-5-3-6-10-22)18-27(16-24)37-21-23-11-7-4-8-12-23/h3-18,31H,20-21,34H2,1-2H3.
What are the key properties of 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile has a molecular weight of 503.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 22395334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).