1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one

C17H11NO3 — CID 174089097

IUPAC1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one
SMILESO=C1C(C=C2C=NCO2)=C(O)c2cc3ccccc3cc21
InChIInChI=1S/C17H11NO3/c19-16-13-5-10-3-1-2-4-11(10)6-14(13)17(20)15(16)7-12-8-18-9-21-12/h1-8,19H,9H2
InChIKeyDVEGHCPPEKKVMY-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.25
Rot. Bonds1

About 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one

1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one (PubChem CID 174089097) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one.

Molecular Properties

Compound Name1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one
PubChem CID174089097
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one
SMILESO=C1C(C=C2C=NCO2)=C(O)c2cc3ccccc3cc21
InChIInChI=1S/C17H11NO3/c19-16-13-5-10-3-1-2-4-11(10)6-14(13)17(20)15(16)7-12-8-18-9-21-12/h1-8,19H,9H2
InChIKeyDVEGHCPPEKKVMY-UHFFFAOYSA-N
XLogP3.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 72612034
2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
2-[(2E,4E,6E)-7-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)-3,5-dimethylhepta-2,4,6-trienylidene]cyclopenta[b]naphthalene-1,3-dione
CID 23638404
ethane;pentacene-6,13-dione
CID 91293848
heptacene-7,16-dione
CID 44720481
1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059423
3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde
CID 89256741
2-(3-fluorophenyl)-1-hydroxycyclopenta[b]naphthalen-3-one
CID 134090389
1,2-dipropylcyclopenta[b]naphthalen-3-one
CID 10659285
2-[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]cyclopenta[b]naphthalene-1,3-dione
CID 58711403
4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione
CID 118257596
naphtho[2,3-f][2]benzofuran-1,3-dione
CID 11096934

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one?
The IUPAC name of 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one (CID 174089097) is 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one.
What is the SMILES notation for 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one?
The canonical SMILES for 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one is O=C1C(C=C2C=NCO2)=C(O)c2cc3ccccc3cc21.
What is the InChIKey of 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one?
The InChIKey is DVEGHCPPEKKVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c19-16-13-5-10-3-1-2-4-11(10)6-14(13)17(20)15(16)7-12-8-18-9-21-12/h1-8,19H,9H2.
What are the key properties of 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one?
1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one has a molecular weight of 277.28 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 174089097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).