2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate

C27H14ClO4- — CID 18737723

IUPAC2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
SMILESO=C1C(=C/C=C(Cl)\C=C\C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C27H15ClO4/c28-17(9-11-20-24(29)18-7-3-4-8-19(18)25(20)30)10-12-21-26(31)22-13-15-5-1-2-6-16(15)14-23(22)27(21)32/h1-14,31H/p-1/b12-10+,17-9+
InChIKeyRGMYRMJNINBQKR-ZZQRRNIXSA-M
MW437.86 g/mol
LogP4.79
Rot. Bonds3

About 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate

2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate (PubChem CID 18737723) has the molecular formula C27H14ClO4- and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate.

Molecular Properties

Compound Name2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
PubChem CID18737723
Molecular FormulaC27H14ClO4-
Molecular Weight437.86 g/mol
Exact Mass437.06
IUPAC Name2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
SMILESO=C1C(=C/C=C(Cl)\C=C\C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C27H15ClO4/c28-17(9-11-20-24(29)18-7-3-4-8-19(18)25(20)30)10-12-21-26(31)22-13-15-5-1-2-6-16(15)14-23(22)27(21)32/h1-14,31H/p-1/b12-10+,17-9+
InChIKeyRGMYRMJNINBQKR-ZZQRRNIXSA-M
XLogP4.79
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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'}

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Related Compounds

2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 21335897
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
2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 20582275
2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione
CID 121011303
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-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate
CID 59905286
2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol
CID 158405707
2-[2-(1,3-diphenylbenzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160937263
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
ethane;pentacene-6,13-dione
CID 91293848
heptacene-7,16-dione
CID 44720481

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?
The IUPAC name of 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate (CID 18737723) is 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate.
What is the SMILES notation for 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?
The canonical SMILES for 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate is O=C1C(=C/C=C(Cl)\C=C\C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?
The InChIKey is RGMYRMJNINBQKR-ZZQRRNIXSA-M. The full InChI is InChI=1S/C27H15ClO4/c28-17(9-11-20-24(29)18-7-3-4-8-19(18)25(20)30)10-12-21-26(31)22-13-15-5-1-2-6-16(15)14-23(22)27(21)32/h1-14,31H/p-1/b12-10+,17-9+.
What are the key properties of 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?
2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate has a molecular weight of 437.86 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate is sourced from PubChem (CID 18737723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).