2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C17H17NO3 — CID 178159401

IUPAC2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(C(O)c1ccncc1)C2=O
InChIInChI=1S/C17H17NO3/c1-21-13-3-5-14-12(10-13)2-4-15(17(14)20)16(19)11-6-8-18-9-7-11/h3,5-10,15-16,19H,2,4H2,1H3
InChIKeyLAQAUKPDPVAQPQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.57
Rot. Bonds3

About 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 178159401) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID178159401
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(C(O)c1ccncc1)C2=O
InChIInChI=1S/C17H17NO3/c1-21-13-3-5-14-12(10-13)2-4-15(17(14)20)16(19)11-6-8-18-9-7-11/h3,5-10,15-16,19H,2,4H2,1H3
InChIKeyLAQAUKPDPVAQPQ-UHFFFAOYSA-N
XLogP2.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
CID 7056730
[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea
CID 139229371
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
2-[(3-acetyl-4-pyridinyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 118558014
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 177232071
methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate
CID 10251583
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 178159401) is 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)CCC(C(O)c1ccncc1)C2=O.
What is the InChIKey of 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is LAQAUKPDPVAQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-3-5-14-12(10-13)2-4-15(17(14)20)16(19)11-6-8-18-9-7-11/h3,5-10,15-16,19H,2,4H2,1H3.
What are the key properties of 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 178159401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).