[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

C36H39FN2O5 — CID 19130064

IUPAC[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OCC)c2)CC1
InChIInChI=1S/C36H39FN2O5/c1-3-5-6-23-7-11-25(12-8-23)36(40)43-28-16-17-29-32(20-28)44-35(39)30(21-38)34(29)26-13-18-31(33(19-26)41-4-2)42-22-24-9-14-27(37)15-10-24/h9-10,13-20,23,25,34H,3-8,11-12,22,39H2,1-2H3
InChIKeyRVQVOSWOFDEQMX-UHFFFAOYSA-N
MW598.72 g/mol
LogP7.92
Rot. Bonds11

About [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19130064) has the molecular formula C36H39FN2O5 and a molecular weight of 598.72 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID19130064
Molecular FormulaC36H39FN2O5
Molecular Weight598.72 g/mol
Exact Mass598.28
IUPAC Name[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OCC)c2)CC1
InChIInChI=1S/C36H39FN2O5/c1-3-5-6-23-7-11-25(12-8-23)36(40)43-28-16-17-29-32(20-28)44-35(39)30(21-38)34(29)26-13-18-31(33(19-26)41-4-2)42-22-24-9-14-27(37)15-10-24/h9-10,13-20,23,25,34H,3-8,11-12,22,39H2,1-2H3
InChIKeyRVQVOSWOFDEQMX-UHFFFAOYSA-N
XLogP7.92
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129416
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128744
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129584
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128360
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[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-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
CID 19127261
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19130002

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19130064) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OCC)c2)CC1.
What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is RVQVOSWOFDEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O5/c1-3-5-6-23-7-11-25(12-8-23)36(40)43-28-16-17-29-32(20-28)44-35(39)30(21-38)34(29)26-13-18-31(33(19-26)41-4-2)42-22-24-9-14-27(37)15-10-24/h9-10,13-20,23,25,34H,3-8,11-12,22,39H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 7.92, 11 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-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).