[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

C27H28ClFN2O3 — CID 19128960

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)CC1
InChIInChI=1S/C27H28ClFN2O3/c1-2-3-5-16-8-10-17(11-9-16)27(32)33-18-12-13-19-23(14-18)34-26(31)20(15-30)24(19)25-21(28)6-4-7-22(25)29/h4,6-7,12-14,16-17,24H,2-3,5,8-11,31H2,1H3
InChIKeyKYHSGHAQSJJECM-UHFFFAOYSA-N
MW482.98 g/mol
LogP6.60
Rot. Bonds6

About [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19128960) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID19128960
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)CC1
InChIInChI=1S/C27H28ClFN2O3/c1-2-3-5-16-8-10-17(11-9-16)27(32)33-18-12-13-19-23(14-18)34-26(31)20(15-30)24(19)25-21(28)6-4-7-22(25)29/h4,6-7,12-14,16-17,24H,2-3,5,8-11,31H2,1H3
InChIKeyKYHSGHAQSJJECM-UHFFFAOYSA-N
XLogP6.60
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129584
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128888
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129416
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128360
[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-ethoxybenzoate
CID 19124090
[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-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19128960) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)CC1.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is KYHSGHAQSJJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-2-3-5-16-8-10-17(11-9-16)27(32)33-18-12-13-19-23(14-18)34-26(31)20(15-30)24(19)25-21(28)6-4-7-22(25)29/h4,6-7,12-14,16-17,24H,2-3,5,8-11,31H2,1H3.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 482.98 g/mol, XLogP of 6.60, 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-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19128960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).