[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

C27H29BrN2O3 — CID 19128888

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)CC1
InChIInChI=1S/C27H29BrN2O3/c1-2-3-6-17-9-11-18(12-10-17)27(31)32-19-13-14-21-24(15-19)33-26(30)22(16-29)25(21)20-7-4-5-8-23(20)28/h4-5,7-8,13-15,17-18,25H,2-3,6,9-12,30H2,1H3
InChIKeyVUOQZIBZRKCZBT-UHFFFAOYSA-N
MW509.44 g/mol
LogP6.57
Rot. Bonds6

About [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19128888) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID19128888
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)CC1
InChIInChI=1S/C27H29BrN2O3/c1-2-3-6-17-9-11-18(12-10-17)27(31)32-19-13-14-21-24(15-19)33-26(30)22(16-29)25(21)20-7-4-5-8-23(20)28/h4-5,7-8,13-15,17-18,25H,2-3,6,9-12,30H2,1H3
InChIKeyVUOQZIBZRKCZBT-UHFFFAOYSA-N
XLogP6.57
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128360
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129416
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128960
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129584
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128744
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129872
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19130064
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
CID 19123893

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19128888) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)CC1.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is VUOQZIBZRKCZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-2-3-6-17-9-11-18(12-10-17)27(31)32-19-13-14-21-24(15-19)33-26(30)22(16-29)25(21)20-7-4-5-8-23(20)28/h4-5,7-8,13-15,17-18,25H,2-3,6,9-12,30H2,1H3.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 509.44 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19128888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).