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

C27H29N3O5 — CID 19128360

IUPAC[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H29N3O5/c1-2-3-4-17-5-7-19(8-6-17)27(31)34-21-13-14-22-24(15-21)35-26(29)23(16-28)25(22)18-9-11-20(12-10-18)30(32)33/h9-15,17,19,25H,2-8,29H2,1H3
InChIKeyFAXCKXRGJTWUID-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.71
Rot. Bonds7

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

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19128360) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID19128360
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H29N3O5/c1-2-3-4-17-5-7-19(8-6-17)27(31)34-21-13-14-22-24(15-21)35-26(29)23(16-28)25(22)18-9-11-20(12-10-18)30(32)33/h9-15,17,19,25H,2-8,29H2,1H3
InChIKeyFAXCKXRGJTWUID-UHFFFAOYSA-N
XLogP5.71
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129416
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128888
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129584
[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-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-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125815
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19128360) is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is FAXCKXRGJTWUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-2-3-4-17-5-7-19(8-6-17)27(31)34-21-13-14-22-24(15-21)35-26(29)23(16-28)25(22)18-9-11-20(12-10-18)30(32)33/h9-15,17,19,25H,2-8,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19128360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).