4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide

C32H41FN2O5 — CID 88952014

IUPAC4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
SMILESC=C1C(=O)C(C(O)/C=C\Cc2cc(CNCCF)ccc2CC)C(=C)CC1CC1CC=C(C(N)=O)C(=O)C1CO
InChIInChI=1S/C32H41FN2O5/c1-4-22-9-8-21(17-35-13-12-33)15-23(22)6-5-7-28(37)29-19(2)14-25(20(3)30(29)38)16-24-10-11-26(32(34)40)31(39)27(24)18-36/h5,7-9,11,15,24-25,27-29,35-37H,2-4,6,10,12-14,16-18H2,1H3,(H2,34,40)/b7-5-
InChIKeyZYNAPVWLZKQLBX-ALCCZGGFSA-N
MW552.69 g/mol
LogP3.08
Rot. Bonds13

About 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide

4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide (PubChem CID 88952014) has the molecular formula C32H41FN2O5 and a molecular weight of 552.69 g/mol. Its IUPAC name is 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
PubChem CID88952014
Molecular FormulaC32H41FN2O5
Molecular Weight552.69 g/mol
Exact Mass552.30
IUPAC Name4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
SMILESC=C1C(=O)C(C(O)/C=C\Cc2cc(CNCCF)ccc2CC)C(=C)CC1CC1CC=C(C(N)=O)C(=O)C1CO
InChIInChI=1S/C32H41FN2O5/c1-4-22-9-8-21(17-35-13-12-33)15-23(22)6-5-7-28(37)29-19(2)14-25(20(3)30(29)38)16-24-10-11-26(32(34)40)31(39)27(24)18-36/h5,7-9,11,15,24-25,27-29,35-37H,2-4,6,10,12-14,16-18H2,1H3,(H2,34,40)/b7-5-
InChIKeyZYNAPVWLZKQLBX-ALCCZGGFSA-N
XLogP3.08
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?
The IUPAC name of 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide (CID 88952014) is 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide.
What is the SMILES notation for 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?
The canonical SMILES for 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide is C=C1C(=O)C(C(O)/C=C\Cc2cc(CNCCF)ccc2CC)C(=C)CC1CC1CC=C(C(N)=O)C(=O)C1CO.
What is the InChIKey of 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?
The InChIKey is ZYNAPVWLZKQLBX-ALCCZGGFSA-N. The full InChI is InChI=1S/C32H41FN2O5/c1-4-22-9-8-21(17-35-13-12-33)15-23(22)6-5-7-28(37)29-19(2)14-25(20(3)30(29)38)16-24-10-11-26(32(34)40)31(39)27(24)18-36/h5,7-9,11,15,24-25,27-29,35-37H,2-4,6,10,12-14,16-18H2,1H3,(H2,34,40)/b7-5-.
What are the key properties of 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?
4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide has a molecular weight of 552.69 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 88952014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).