1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one

C18H28NOP — CID 90738814

IUPAC1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one
SMILESCCCC1(CCC)CC(=O)N(C2=CC/C(=C(/C)P)C=C2)C1
InChIInChI=1S/C18H28NOP/c1-4-10-18(11-5-2)12-17(20)19(13-18)16-8-6-15(7-9-16)14(3)21/h6,8-9H,4-5,7,10-13,21H2,1-3H3/b15-14-
InChIKeyBXPQSSGJXMWQCX-PFONDFGASA-N
MW305.40 g/mol
LogP4.80
Rot. Bonds5

About 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one

1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one (PubChem CID 90738814) has the molecular formula C18H28NOP and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one
PubChem CID90738814
Molecular FormulaC18H28NOP
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one
SMILESCCCC1(CCC)CC(=O)N(C2=CC/C(=C(/C)P)C=C2)C1
InChIInChI=1S/C18H28NOP/c1-4-10-18(11-5-2)12-17(20)19(13-18)16-8-6-15(7-9-16)14(3)21/h6,8-9H,4-5,7,10-13,21H2,1-3H3/b15-14-
InChIKeyBXPQSSGJXMWQCX-PFONDFGASA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one?
The IUPAC name of 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one (CID 90738814) is 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one?
The canonical SMILES for 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one is CCCC1(CCC)CC(=O)N(C2=CC/C(=C(/C)P)C=C2)C1.
What is the InChIKey of 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one?
The InChIKey is BXPQSSGJXMWQCX-PFONDFGASA-N. The full InChI is InChI=1S/C18H28NOP/c1-4-10-18(11-5-2)12-17(20)19(13-18)16-8-6-15(7-9-16)14(3)21/h6,8-9H,4-5,7,10-13,21H2,1-3H3/b15-14-.
What are the key properties of 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one?
1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one has a molecular weight of 305.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-(1-phosphanylethylidene)cyclohexa-1,5-dien-1-yl]-4,4-dipropylpyrrolidin-2-one is sourced from PubChem (CID 90738814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).