[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate

C29H28N2O4 — CID 19125260

IUPAC[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C29H28N2O4/c1-18(2)13-14-33-22-6-4-5-21(15-22)27-24-12-11-23(16-26(24)35-28(31)25(27)17-30)34-29(32)20-9-7-19(3)8-10-20/h4-12,15-16,18,27H,13-14,31H2,1-3H3
InChIKeyNXJOGLATPNTNML-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.86
Rot. Bonds7

About [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate (PubChem CID 19125260) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
PubChem CID19125260
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C29H28N2O4/c1-18(2)13-14-33-22-6-4-5-21(15-22)27-24-12-11-23(16-26(24)35-28(31)25(27)17-30)34-29(32)20-9-7-19(3)8-10-20/h4-12,15-16,18,27H,13-14,31H2,1-3H3
InChIKeyNXJOGLATPNTNML-UHFFFAOYSA-N
XLogP5.86
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19125282
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19125289
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125287
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126468
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19125294
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19129317
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate (CID 19125260) is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The InChIKey is NXJOGLATPNTNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-18(2)13-14-33-22-6-4-5-21(15-22)27-24-12-11-23(16-26(24)35-28(31)25(27)17-30)34-29(32)20-9-7-19(3)8-10-20/h4-12,15-16,18,27H,13-14,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate?
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate has a molecular weight of 468.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 19125260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).