6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid

C42H34N2O8 — CID 159522239

IUPAC6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1.O=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1
InChIInChI=1S/2C21H17NO4/c2*23-21(24)16-7-11-20(22-13-16)25-17-8-10-19-15(12-17)6-9-18(26-19)14-4-2-1-3-5-14/h2*1-5,7-8,10-13,18H,6,9H2,(H,23,24)
InChIKeyMBYHJUQSCZHWCJ-UHFFFAOYSA-N
MW694.74 g/mol
LogP9.28
Rot. Bonds8

About 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid

6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid (PubChem CID 159522239) has the molecular formula C42H34N2O8 and a molecular weight of 694.74 g/mol. Its IUPAC name is 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid
PubChem CID159522239
Molecular FormulaC42H34N2O8
Molecular Weight694.74 g/mol
Exact Mass694.23
IUPAC Name6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1.O=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1
InChIInChI=1S/2C21H17NO4/c2*23-21(24)16-7-11-20(22-13-16)25-17-8-10-19-15(12-17)6-9-18(26-19)14-4-2-1-3-5-14/h2*1-5,7-8,10-13,18H,6,9H2,(H,23,24)
InChIKeyMBYHJUQSCZHWCJ-UHFFFAOYSA-N
XLogP9.28
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridin-3-amine
CID 69017074
2-amino-3-methyl-N-[6-[[(2R)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]butanamide;hydrochloride
CID 69015094
(4S)-4-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69016616
2-methyl-1-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]guanidine
CID 69015492
(2S)-2-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69015839
tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 69017055
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid
CID 69016396
2-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]-2-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]-(2-pyrrolidin-1-ylethyl)amino]-2-pyrrolidin-1-ylacetamide
CID 69016537
2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole
CID 71293645
2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine
CID 142675808
6-[[2-[3-[(5-nitro-2-pyridinyl)oxy]phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine-2-carboxamide
CID 173129786
5-chloro-2-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine
CID 69017550

Frequently Asked Questions

What is the IUPAC name of 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid (CID 159522239) is 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid is O=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1.O=C(O)c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1.
What is the InChIKey of 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid?
The InChIKey is MBYHJUQSCZHWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17NO4/c2*23-21(24)16-7-11-20(22-13-16)25-17-8-10-19-15(12-17)6-9-18(26-19)14-4-2-1-3-5-14/h2*1-5,7-8,10-13,18H,6,9H2,(H,23,24).
What are the key properties of 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid?
6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid has a molecular weight of 694.74 g/mol, XLogP of 9.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 159522239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).