[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate

C27H17ClN2O3 — CID 19121474

IUPAC[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccc4ccccc34)ccc2C1c1ccccc1Cl
InChIInChI=1S/C27H17ClN2O3/c28-23-11-4-3-9-20(23)25-21-13-12-17(14-24(21)33-26(30)22(25)15-29)32-27(31)19-10-5-7-16-6-1-2-8-18(16)19/h1-14,25H,30H2
InChIKeyHEEJSOUHWWPBRK-UHFFFAOYSA-N
MW452.90 g/mol
LogP5.93
Rot. Bonds3

About [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate (PubChem CID 19121474) has the molecular formula C27H17ClN2O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
PubChem CID19121474
Molecular FormulaC27H17ClN2O3
Molecular Weight452.90 g/mol
Exact Mass452.09
IUPAC Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccc4ccccc34)ccc2C1c1ccccc1Cl
InChIInChI=1S/C27H17ClN2O3/c28-23-11-4-3-9-20(23)25-21-13-12-17(14-24(21)33-26(30)22(25)15-29)32-27(31)19-10-5-7-16-6-1-2-8-18(16)19/h1-14,25H,30H2
InChIKeyHEEJSOUHWWPBRK-UHFFFAOYSA-N
XLogP5.93
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19127066
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713
[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] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19121446
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124058
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
CID 19122601
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate?
The IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate (CID 19121474) is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate?
The canonical SMILES for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3cccc4ccccc34)ccc2C1c1ccccc1Cl.
What is the InChIKey of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate?
The InChIKey is HEEJSOUHWWPBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN2O3/c28-23-11-4-3-9-20(23)25-21-13-12-17(14-24(21)33-26(30)22(25)15-29)32-27(31)19-10-5-7-16-6-1-2-8-18(16)19/h1-14,25H,30H2.
What are the key properties of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate?
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate has a molecular weight of 452.90 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 19121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).