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

C35H24O4 — CID 23638404

IUPAC2-[(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
SMILESCC(=C\C=C1C(=O)c2cc3ccccc3cc2C1=O)/C=C(C)/C=C/C1=C(O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C35H24O4/c1-20(11-13-26-32(36)28-16-22-7-3-4-8-23(22)17-29(28)33(26)37)15-21(2)12-14-27-34(38)30-18-24-9-5-6-10-25(24)19-31(30)35(27)39/h3-19,36H,1-2H3/b13-11+,20-15+,21-12+
InChIKeyNYAUGCFIUDIOEL-LEODPXQOSA-N
MW508.57 g/mol
LogP7.91
Rot. Bonds4

About 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

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 (PubChem CID 23638404) has the molecular formula C35H24O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID23638404
Molecular FormulaC35H24O4
Molecular Weight508.57 g/mol
Exact Mass508.17
IUPAC Name2-[(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
SMILESCC(=C\C=C1C(=O)c2cc3ccccc3cc2C1=O)/C=C(C)/C=C/C1=C(O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C35H24O4/c1-20(11-13-26-32(36)28-16-22-7-3-4-8-23(22)17-29(28)33(26)37)15-21(2)12-14-27-34(38)30-18-24-9-5-6-10-25(24)19-31(30)35(27)39/h3-19,36H,1-2H3/b13-11+,20-15+,21-12+
InChIKeyNYAUGCFIUDIOEL-LEODPXQOSA-N
XLogP7.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 18737723
2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 21335897
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-[(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
5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59061349
ethane;pentacene-6,13-dione
CID 91293848
3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde
CID 89256741
1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one
CID 174089097
5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59061340
heptacene-7,16-dione
CID 44720481
3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde
CID 89108225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=C\C=C1C(=O)c2cc3ccccc3cc2C1=O)/C=C(C)/C=C/C1=C(O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of 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?
The InChIKey is NYAUGCFIUDIOEL-LEODPXQOSA-N. The full InChI is InChI=1S/C35H24O4/c1-20(11-13-26-32(36)28-16-22-7-3-4-8-23(22)17-29(28)33(26)37)15-21(2)12-14-27-34(38)30-18-24-9-5-6-10-25(24)19-31(30)35(27)39/h3-19,36H,1-2H3/b13-11+,20-15+,21-12+.
What are the key properties of 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?
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 has a molecular weight of 508.57 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23638404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).