2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione

C29H22O4 — CID 91580588

IUPAC2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione
SMILESCC1=C(CC=C2C(=O)c3ccccc3C2=O)CCCC1=CC=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H22O4/c1-17-18(13-15-24-26(30)20-9-2-3-10-21(20)27(24)31)7-6-8-19(17)14-16-25-28(32)22-11-4-5-12-23(22)29(25)33/h2-5,9-13,15-16H,6-8,14H2,1H3
InChIKeyDQFHCQLVWJYVHY-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.81
Rot. Bonds3

About 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione

2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione (PubChem CID 91580588) has the molecular formula C29H22O4 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione
PubChem CID91580588
Molecular FormulaC29H22O4
Molecular Weight434.49 g/mol
Exact Mass434.15
IUPAC Name2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione
SMILESCC1=C(CC=C2C(=O)c3ccccc3C2=O)CCCC1=CC=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H22O4/c1-17-18(13-15-24-26(30)20-9-2-3-10-21(20)27(24)31)7-6-8-19(17)14-16-25-28(32)22-11-4-5-12-23(22)29(25)33/h2-5,9-13,15-16H,6-8,14H2,1H3
InChIKeyDQFHCQLVWJYVHY-UHFFFAOYSA-N
XLogP5.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione?
The IUPAC name of 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione (CID 91580588) is 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione is CC1=C(CC=C2C(=O)c3ccccc3C2=O)CCCC1=CC=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione?
The InChIKey is DQFHCQLVWJYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O4/c1-17-18(13-15-24-26(30)20-9-2-3-10-21(20)27(24)31)7-6-8-19(17)14-16-25-28(32)22-11-4-5-12-23(22)29(25)33/h2-5,9-13,15-16H,6-8,14H2,1H3.
What are the key properties of 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione?
2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione has a molecular weight of 434.49 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(1,3-dioxoinden-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethylidene]indene-1,3-dione is sourced from PubChem (CID 91580588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).