[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

C29H27ClN2O6 — CID 19123960

IUPAC[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)cc1OCC
InChIInChI=1S/C29H27ClN2O6/c1-4-34-24-10-6-18(13-26(24)35-5-2)28-21-9-8-20(14-25(21)38-29(32)22(28)15-31)37-27(33)16-36-23-11-7-19(30)12-17(23)3/h6-14,28H,4-5,16,32H2,1-3H3
InChIKeySGXKFHBAORMYOC-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.65
Rot. Bonds9

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19123960) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID19123960
Molecular FormulaC29H27ClN2O6
Molecular Weight535.00 g/mol
Exact Mass534.16
IUPAC Name[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)cc1OCC
InChIInChI=1S/C29H27ClN2O6/c1-4-34-24-10-6-18(13-26(24)35-5-2)28-21-9-8-20(14-25(21)38-29(32)22(28)15-31)37-27(33)16-36-23-11-7-19(30)12-17(23)3/h6-14,28H,4-5,16,32H2,1-3H3
InChIKeySGXKFHBAORMYOC-UHFFFAOYSA-N
XLogP5.65
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19125160
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126358
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
CID 19122995
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19124978

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19123960) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)cc1OCC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is SGXKFHBAORMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-4-34-24-10-6-18(13-26(24)35-5-2)28-21-9-8-20(14-25(21)38-29(32)22(28)15-31)37-27(33)16-36-23-11-7-19(30)12-17(23)3/h6-14,28H,4-5,16,32H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 535.00 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19123960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).