(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate

C30H24N2O4 — CID 19122582

IUPAC(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1
InChIInChI=1S/C30H24N2O4/c1-2-16-34-21-12-10-20(11-13-21)30(33)35-22-14-15-25-27(17-22)36-29(32)26(18-31)28(25)24-9-5-7-19-6-3-4-8-23(19)24/h3-15,17,28H,2,16,32H2,1H3
InChIKeyIEPMONJEWGXAIJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.07
Rot. Bonds6

About (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate (PubChem CID 19122582) 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) 4-propoxybenzoate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
PubChem CID19122582
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1
InChIInChI=1S/C30H24N2O4/c1-2-16-34-21-12-10-20(11-13-21)30(33)35-22-14-15-25-27(17-22)36-29(32)26(18-31)28(25)24-9-5-7-19-6-3-4-8-23(19)24/h3-15,17,28H,2,16,32H2,1H3
InChIKeyIEPMONJEWGXAIJ-UHFFFAOYSA-N
XLogP6.07
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.07
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-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
CID 19122601
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121467
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate?
The IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate (CID 19122582) is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate.
What is the SMILES notation for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate?
The canonical SMILES for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1.
What is the InChIKey of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate?
The InChIKey is IEPMONJEWGXAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-2-16-34-21-12-10-20(11-13-21)30(33)35-22-14-15-25-27(17-22)36-29(32)26(18-31)28(25)24-9-5-7-19-6-3-4-8-23(19)24/h3-15,17,28H,2,16,32H2,1H3.
What are the key properties of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate?
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate has a molecular weight of 476.53 g/mol, XLogP of 6.07, 6 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) 4-propoxybenzoate is sourced from PubChem (CID 19122582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).