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

C39H30O4 — CID 58711403

IUPAC2-[(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
SMILESCC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/C2C(=O)c3cc4ccccc4cc3C2=O)C1
InChIInChI=1S/C39H30O4/c1-39(2)21-23(8-7-13-29-35(40)31-17-25-9-3-4-10-26(25)18-32(31)36(29)41)16-24(22-39)14-15-30-37(42)33-19-27-11-5-6-12-28(27)20-34(33)38(30)43/h3-20,29,42H,21-22H2,1-2H3/b13-7+,15-14+,23-8-
InChIKeyJZFVFQCJHCCODM-NUKCTMGVSA-N
MW562.67 g/mol
LogP8.94
Rot. Bonds4

About 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

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 (PubChem CID 58711403) has the molecular formula C39H30O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID58711403
Molecular FormulaC39H30O4
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name2-[(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
SMILESCC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/C2C(=O)c3cc4ccccc4cc3C2=O)C1
InChIInChI=1S/C39H30O4/c1-39(2)21-23(8-7-13-29-35(40)31-17-25-9-3-4-10-26(25)18-32(31)36(29)41)16-24(22-39)14-15-30-37(42)33-19-27-11-5-6-12-28(27)20-34(33)38(30)43/h3-20,29,42H,21-22H2,1-2H3/b13-7+,15-14+,23-8-
InChIKeyJZFVFQCJHCCODM-NUKCTMGVSA-N
XLogP8.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.94
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': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/C2C(=O)c3cc4ccccc4cc3C2=O)C1.
What is the InChIKey of 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?
The InChIKey is JZFVFQCJHCCODM-NUKCTMGVSA-N. The full InChI is InChI=1S/C39H30O4/c1-39(2)21-23(8-7-13-29-35(40)31-17-25-9-3-4-10-26(25)18-32(31)36(29)41)16-24(22-39)14-15-30-37(42)33-19-27-11-5-6-12-28(27)20-34(33)38(30)43/h3-20,29,42H,21-22H2,1-2H3/b13-7+,15-14+,23-8-.
What are the key properties of 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?
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 has a molecular weight of 562.67 g/mol, XLogP of 8.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58711403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).