7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate

C25H29ClN2O3 — CID 144986998

IUPAC7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate
SMILESCC.CNc1cnccc1C(=O)OC.Clc1ccccc1-c1ccc2c(c1)OCCC2
InChIInChI=1S/C15H13ClO.C8H10N2O2.C2H6/c16-14-6-2-1-5-13(14)12-8-7-11-4-3-9-17-15(11)10-12;1-9-7-5-10-4-3-6(7)8(11)12-2;1-2/h1-2,5-8,10H,3-4,9H2;3-5,9H,1-2H3;1-2H3
InChIKeyVRQYGOZZYLKJGW-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.27
Rot. Bonds3

About 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate

7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate (PubChem CID 144986998) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate
PubChem CID144986998
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate
SMILESCC.CNc1cnccc1C(=O)OC.Clc1ccccc1-c1ccc2c(c1)OCCC2
InChIInChI=1S/C15H13ClO.C8H10N2O2.C2H6/c16-14-6-2-1-5-13(14)12-8-7-11-4-3-9-17-15(11)10-12;1-9-7-5-10-4-3-6(7)8(11)12-2;1-2/h1-2,5-8,10H,3-4,9H2;3-5,9H,1-2H3;1-2H3
InChIKeyVRQYGOZZYLKJGW-UHFFFAOYSA-N
XLogP6.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate with MolForge

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Related Compounds

7-(2-methoxyphenyl)-3,4-dihydro-2H-chromene;methyl 3-(methylamino)pyridine-4-carboxylate
CID 144987123
methyl 3-[4-(2-chlorophenyl)-2-fluoroanilino]pyridine-4-carboxylate
CID 68762552
ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987075
3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine
CID 144987236
methyl 3-(methylamino)pyridine-4-carboxylate;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986873
tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 144987202
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate
CID 145346700
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
methyl 3-chloropyridine-4-carboxylate
CID 15324397

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate?
The IUPAC name of 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate (CID 144986998) is 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate.
What is the SMILES notation for 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate?
The canonical SMILES for 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate is CC.CNc1cnccc1C(=O)OC.Clc1ccccc1-c1ccc2c(c1)OCCC2.
What is the InChIKey of 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate?
The InChIKey is VRQYGOZZYLKJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO.C8H10N2O2.C2H6/c16-14-6-2-1-5-13(14)12-8-7-11-4-3-9-17-15(11)10-12;1-9-7-5-10-4-3-6(7)8(11)12-2;1-2/h1-2,5-8,10H,3-4,9H2;3-5,9H,1-2H3;1-2H3.
What are the key properties of 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate?
7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate is sourced from PubChem (CID 144986998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).