(4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one

C30H38N2O4 — CID 162464852

About (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one

(4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 162464852) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 162464852
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one
• SMILES: CCC1=N/C(=C2/C(=O)C(c3ccc(N(CC)CCCC(=O)C4CCCC4)cc3O)=C2O)C(C)=C1CC
• InChI: InChI=1S/C30H38N2O4/c1-5-21-18(4)28(31-23(21)6-2)27-29(35)26(30(27)36)22-15-14-20(17-25(22)34)32(7-3)16-10-13-24(33)19-11-8-9-12-19/h14-15,17,19,34-35H,5-13,16H2,1-4H3/b28-27+
• InChIKey: ZVSPFFIXOQXVIF-BYYHNAKLSA-N
• XLogP: 6.45
• TPSA: 90.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 162464852) is (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one is CCC1=N/C(=C2/C(=O)C(c3ccc(N(CC)CCCC(=O)C4CCCC4)cc3O)=C2O)C(C)=C1CC.

What is the InChIKey of (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one?

The InChIKey is ZVSPFFIXOQXVIF-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-5-21-18(4)28(31-23(21)6-2)27-29(35)26(30(27)36)22-15-14-20(17-25(22)34)32(7-3)16-10-13-24(33)19-11-8-9-12-19/h14-15,17,19,34-35H,5-13,16H2,1-4H3/b28-27+.

What are the key properties of (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one?

(4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 490.64 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 162464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).