ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate

C30H23F3N2O4 — CID 167167600

IUPACethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#Cc2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23F3N2O4/c1-4-39-29(38)20-13-19(14-21(15-20)30(31,32)33)10-9-18-11-12-26(34-17-18)24-16-25(28(37)35(2)3)27(36)23-8-6-5-7-22(23)24/h5-8,11-17,36H,4H2,1-3H3
InChIKeyLQJBGRYDWAJXDN-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.90
Rot. Bonds4

About ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate

ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate (PubChem CID 167167600) has the molecular formula C30H23F3N2O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate
PubChem CID167167600
Molecular FormulaC30H23F3N2O4
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Nameethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#Cc2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23F3N2O4/c1-4-39-29(38)20-13-19(14-21(15-20)30(31,32)33)10-9-18-11-12-26(34-17-18)24-16-25(28(37)35(2)3)27(36)23-8-6-5-7-22(23)24/h5-8,11-17,36H,4H2,1-3H3
InChIKeyLQJBGRYDWAJXDN-UHFFFAOYSA-N
XLogP5.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
CID 11577608
ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate
CID 175263210
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
CID 102236679
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537232
4-amino-1-hydroxy-N,N-dimethylnaphthalene-2-carboxamide
CID 14127490
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939083
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate (CID 167167600) is ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C#Cc2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate?
The InChIKey is LQJBGRYDWAJXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O4/c1-4-39-29(38)20-13-19(14-21(15-20)30(31,32)33)10-9-18-11-12-26(34-17-18)24-16-25(28(37)35(2)3)27(36)23-8-6-5-7-22(23)24/h5-8,11-17,36H,4H2,1-3H3.
What are the key properties of ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate?
ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate has a molecular weight of 532.52 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167167600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).