2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate

C25H17O4- — CID 123808299

IUPAC2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate
SMILESO=C1Cc2ccccc2C(=O)C1=CC=CC=CC1=C([O-])c2ccccc2CC1=O
InChIInChI=1S/C25H18O4/c26-22-14-16-8-4-6-10-18(16)24(28)20(22)12-2-1-3-13-21-23(27)15-17-9-5-7-11-19(17)25(21)29/h1-13,28H,14-15H2/p-1
InChIKeyNVMVWOWWJNYQPP-UHFFFAOYSA-M
MW381.41 g/mol
LogP2.93
Rot. Bonds3

About 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate

2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate (PubChem CID 123808299) has the molecular formula C25H17O4- and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate.

Molecular Properties

Compound Name2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate
PubChem CID123808299
Molecular FormulaC25H17O4-
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate
SMILESO=C1Cc2ccccc2C(=O)C1=CC=CC=CC1=C([O-])c2ccccc2CC1=O
InChIInChI=1S/C25H18O4/c26-22-14-16-8-4-6-10-18(16)24(28)20(22)12-2-1-3-13-21-23(27)15-17-9-5-7-11-19(17)25(21)29/h1-13,28H,14-15H2/p-1
InChIKeyNVMVWOWWJNYQPP-UHFFFAOYSA-M
XLogP2.93
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 20582275
2-[(E,3Z)-3-(3-oxo-1H-inden-2-ylidene)prop-1-enyl]-3H-inden-1-olate
CID 18724779
2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 21335897
2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate
CID 18724770
10H-anthracen-9-one;fluoren-9-one
CID 67642372
6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 59705932
2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
10H-phenanthren-9-one;phosphoryl trichloride
CID 123741293
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
(2E)-2-(aminomethylidene)-3H-inden-1-one
CID 3037167
2-ethylidene-3H-inden-1-one
CID 58198195

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate?
The IUPAC name of 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate (CID 123808299) is 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate.
What is the SMILES notation for 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate?
The canonical SMILES for 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate is O=C1Cc2ccccc2C(=O)C1=CC=CC=CC1=C([O-])c2ccccc2CC1=O.
What is the InChIKey of 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate?
The InChIKey is NVMVWOWWJNYQPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18O4/c26-22-14-16-8-4-6-10-18(16)24(28)20(22)12-2-1-3-13-21-23(27)15-17-9-5-7-11-19(17)25(21)29/h1-13,28H,14-15H2/p-1.
What are the key properties of 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate?
2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate has a molecular weight of 381.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxo-4H-naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxo-4H-naphthalen-1-olate is sourced from PubChem (CID 123808299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).