(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate

C30H24N2O4 — CID 19122597

IUPAC(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H24N2O4/c1-18-10-11-21(14-19(18)2)34-17-28(33)35-22-12-13-25-27(15-22)36-30(32)26(16-31)29(25)24-9-5-7-20-6-3-4-8-23(20)24/h3-15,29H,17,32H2,1-2H3
InChIKeyYRVPTIADXWUJLW-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.66
Rot. Bonds5

About (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19122597) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
PubChem CID19122597
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H24N2O4/c1-18-10-11-21(14-19(18)2)34-17-28(33)35-22-12-13-25-27(15-22)36-30(32)26(16-31)29(25)24-9-5-7-20-6-3-4-8-23(20)24/h3-15,29H,17,32H2,1-2H3
InChIKeyYRVPTIADXWUJLW-UHFFFAOYSA-N
XLogP5.66
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.66
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-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126672
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128493
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
CID 19122601
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate (CID 19122597) is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1C.
What is the InChIKey of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is YRVPTIADXWUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-18-10-11-21(14-19(18)2)34-17-28(33)35-22-12-13-25-27(15-22)36-30(32)26(16-31)29(25)24-9-5-7-20-6-3-4-8-23(20)24/h3-15,29H,17,32H2,1-2H3.
What are the key properties of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate?
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 476.53 g/mol, XLogP of 5.66, 5 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-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).