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

C33H21ClO4 — CID 90688385

IUPAC2-[[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
SMILESO=C1C(=CC2=C(Cl)C(=CC3C(=O)c4cc5ccccc5cc4C3=O)CC2)C(O)c2cc3ccccc3cc21
InChIInChI=1S/C33H21ClO4/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/h1-8,11-16,27,32,37H,9-10H2
InChIKeyJFUPGBSBZALAFK-UHFFFAOYSA-N
MW516.98 g/mol
LogP7.06
Rot. Bonds2

About 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

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 (PubChem CID 90688385) has the molecular formula C33H21ClO4 and a molecular weight of 516.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90688385
Molecular FormulaC33H21ClO4
Molecular Weight516.98 g/mol
Exact Mass516.11
IUPAC Name2-[[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
SMILESO=C1C(=CC2=C(Cl)C(=CC3C(=O)c4cc5ccccc5cc4C3=O)CC2)C(O)c2cc3ccccc3cc21
InChIInChI=1S/C33H21ClO4/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/h1-8,11-16,27,32,37H,9-10H2
InChIKeyJFUPGBSBZALAFK-UHFFFAOYSA-N
XLogP7.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=CC2=C(Cl)C(=CC3C(=O)c4cc5ccccc5cc4C3=O)CC2)C(O)c2cc3ccccc3cc21.
What is the InChIKey of 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?
The InChIKey is JFUPGBSBZALAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClO4/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/h1-8,11-16,27,32,37H,9-10H2.
What are the key properties of 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?
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 has a molecular weight of 516.98 g/mol, XLogP of 7.06, 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-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]cyclopent-2-en-1-ylidene]methyl]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 90688385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).