1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one

C29H26N2O5 — CID 161071393

IUPAC1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)OCC(c1ccncc1)C2=O.Cc1ccc(C(=O)Cc2ccncc2)c(O)c1
InChIInChI=1S/C15H13NO3.C14H13NO2/c1-18-11-2-3-12-14(8-11)19-9-13(15(12)17)10-4-6-16-7-5-10;1-10-2-3-12(13(16)8-10)14(17)9-11-4-6-15-7-5-11/h2-8,13H,9H2,1H3;2-8,16H,9H2,1H3
InChIKeyUESACPQPCCNAOB-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.97
Rot. Bonds5

About 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one

1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one (PubChem CID 161071393) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one
PubChem CID161071393
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)OCC(c1ccncc1)C2=O.Cc1ccc(C(=O)Cc2ccncc2)c(O)c1
InChIInChI=1S/C15H13NO3.C14H13NO2/c1-18-11-2-3-12-14(8-11)19-9-13(15(12)17)10-4-6-16-7-5-10;1-10-2-3-12(13(16)8-10)14(17)9-11-4-6-15-7-5-11/h2-8,13H,9H2,1H3;2-8,16H,9H2,1H3
InChIKeyUESACPQPCCNAOB-UHFFFAOYSA-N
XLogP4.97
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 139082569
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
7-methoxy-3-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 22033214
3-(4-ethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 25178059
(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163056950
7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
CID 162201532
1-(2-hydroxy-4-methoxyphenyl)-2-(6-methylnaphthalen-2-yl)ethanone
CID 86168500
1-(2,4-dimethylphenyl)-2-pyridin-4-ylethanone
CID 55120466
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271
1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
(3R)-N-cyclopropyl-7-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050922

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one (CID 161071393) is 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one is COc1ccc2c(c1)OCC(c1ccncc1)C2=O.Cc1ccc(C(=O)Cc2ccncc2)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one?
The InChIKey is UESACPQPCCNAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C14H13NO2/c1-18-11-2-3-12-14(8-11)19-9-13(15(12)17)10-4-6-16-7-5-10;1-10-2-3-12(13(16)8-10)14(17)9-11-4-6-15-7-5-11/h2-8,13H,9H2,1H3;2-8,16H,9H2,1H3.
What are the key properties of 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one?
1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one has a molecular weight of 482.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 161071393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).