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

C32H40N2O4 — CID 19129416

IUPAC[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4CCC(CCCC)CC4)ccc32)cc1
InChIInChI=1S/C32H40N2O4/c1-3-5-7-19-36-25-15-13-23(14-16-25)30-27-18-17-26(20-29(27)38-31(34)28(30)21-33)37-32(35)24-11-9-22(10-12-24)8-6-4-2/h13-18,20,22,24,30H,3-12,19,34H2,1-2H3
InChIKeySNPQOEXLUGTUMS-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.38
Rot. Bonds11

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19129416) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID19129416
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4CCC(CCCC)CC4)ccc32)cc1
InChIInChI=1S/C32H40N2O4/c1-3-5-7-19-36-25-15-13-23(14-16-25)30-27-18-17-26(20-29(27)38-31(34)28(30)21-33)37-32(35)24-11-9-22(10-12-24)8-6-4-2/h13-18,20,22,24,30H,3-12,19,34H2,1-2H3
InChIKeySNPQOEXLUGTUMS-UHFFFAOYSA-N
XLogP7.38
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(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-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128888
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129872
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128960
[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-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19129416) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4CCC(CCCC)CC4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is SNPQOEXLUGTUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-3-5-7-19-36-25-15-13-23(14-16-25)30-27-18-17-26(20-29(27)38-31(34)28(30)21-33)37-32(35)24-11-9-22(10-12-24)8-6-4-2/h13-18,20,22,24,30H,3-12,19,34H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 7.38, 11 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-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19129416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).