2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C33H19ClO4 — CID 72612034

IUPAC2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=CC2=C(Cl)C(=CC3=C(O)c4cc5ccccc5cc4C3=O)CC2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C33H19ClO4/c34-29-21(15-27-30(35)23-11-17-5-1-2-6-18(17)12-24(23)31(27)36)9-10-22(29)16-28-32(37)25-13-19-7-3-4-8-20(19)14-26(25)33(28)38/h1-8,11-16,35H,9-10H2
InChIKeyCOPJCEIKCRMJDQ-UHFFFAOYSA-N
MW514.96 g/mol
LogP7.68
Rot. Bonds2

About 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 72612034) has the molecular formula C33H19ClO4 and a molecular weight of 514.96 g/mol. Its IUPAC name is 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID72612034
Molecular FormulaC33H19ClO4
Molecular Weight514.96 g/mol
Exact Mass514.10
IUPAC Name2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=CC2=C(Cl)C(=CC3=C(O)c4cc5ccccc5cc4C3=O)CC2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C33H19ClO4/c34-29-21(15-27-30(35)23-11-17-5-1-2-6-18(17)12-24(23)31(27)36)9-10-22(29)16-28-32(37)25-13-19-7-3-4-8-20(19)14-26(25)33(28)38/h1-8,11-16,35H,9-10H2
InChIKeyCOPJCEIKCRMJDQ-UHFFFAOYSA-N
XLogP7.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 57.68
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'}

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Related Compounds

2-[[2-chloro-3-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]cyclopent-2-en-1-ylidene]methyl]cyclopenta[b]naphthalene-1,3-dione
CID 90688385
1-hydroxy-2-(2H-1,3-oxazol-5-ylidenemethyl)cyclopenta[b]naphthalen-3-one
CID 174089097
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
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 18737723
2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736092
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
ethane;pentacene-6,13-dione
CID 91293848
heptacene-7,16-dione
CID 44720481
2-[[2-(4-methylphenyl)furo[2,3-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170175265
4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile
CID 170175243

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 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) is 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=CC2=C(Cl)C(=CC3=C(O)c4cc5ccccc5cc4C3=O)CC2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is COPJCEIKCRMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19ClO4/c34-29-21(15-27-30(35)23-11-17-5-1-2-6-18(17)12-24(23)31(27)36)9-10-22(29)16-28-32(37)25-13-19-7-3-4-8-20(19)14-26(25)33(28)38/h1-8,11-16,35H,9-10H2.
What are the key properties of 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 514.96 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-[(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)methylidene]cyclopenten-1-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 72612034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).