[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate

C28H24Cl2N2O4 — CID 19125287

IUPAC[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)c1
InChIInChI=1S/C28H24Cl2N2O4/c1-16(2)10-11-34-19-5-3-4-17(12-19)26-22-9-7-20(14-25(22)36-27(32)23(26)15-31)35-28(33)21-8-6-18(29)13-24(21)30/h3-9,12-14,16,26H,10-11,32H2,1-2H3
InChIKeyUYHORFTUAOVZLK-UHFFFAOYSA-N
MW523.42 g/mol
LogP6.86
Rot. Bonds7

About [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19125287) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
PubChem CID19125287
Molecular FormulaC28H24Cl2N2O4
Molecular Weight523.42 g/mol
Exact Mass522.11
IUPAC Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)c1
InChIInChI=1S/C28H24Cl2N2O4/c1-16(2)10-11-34-19-5-3-4-17(12-19)26-22-9-7-20(14-25(22)36-27(32)23(26)15-31)35-28(33)21-8-6-18(29)13-24(21)30/h3-9,12-14,16,26H,10-11,32H2,1-2H3
InChIKeyUYHORFTUAOVZLK-UHFFFAOYSA-N
XLogP6.86
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19125260
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19125289
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19125294
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19125282
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19125292
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19125287) is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is CC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The InChIKey is UYHORFTUAOVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4/c1-16(2)10-11-34-19-5-3-4-17(12-19)26-22-9-7-20(14-25(22)36-27(32)23(26)15-31)35-28(33)21-8-6-18(29)13-24(21)30/h3-9,12-14,16,26H,10-11,32H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 523.42 g/mol, XLogP of 6.86, 7 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-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19125287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).