6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

C40H43ClN2O5 — CID 58917681

IUPAC6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
SMILESCCCCOc1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C40H43ClN2O5/c1-2-3-21-47-33-18-19-37-35(24-33)36(44)25-38(48-37)40(46)42-32(23-28-12-16-31(41)17-13-28)22-27-10-14-29(15-11-27)34-8-5-4-7-30(34)26-43-20-6-9-39(43)45/h4-5,7-8,12-13,16-19,22,24-25,29,32H,2-3,6,9-11,14-15,20-21,23,26H2,1H3,(H,42,46)/b27-22-/t29?,32-/m1/s1
InChIKeyWEHPFVHTBYHMDA-YSCSUJGKSA-N
MW667.25 g/mol
LogP8.37
Rot. Bonds12

About 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58917681) has the molecular formula C40H43ClN2O5 and a molecular weight of 667.25 g/mol. Its IUPAC name is 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
PubChem CID58917681
Molecular FormulaC40H43ClN2O5
Molecular Weight667.25 g/mol
Exact Mass666.29
IUPAC Name6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
SMILESCCCCOc1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C40H43ClN2O5/c1-2-3-21-47-33-18-19-37-35(24-33)36(44)25-38(48-37)40(46)42-32(23-28-12-16-31(41)17-13-28)22-27-10-14-29(15-11-27)34-8-5-4-7-30(34)26-43-20-6-9-39(43)45/h4-5,7-8,12-13,16-19,22,24-25,29,32H,2-3,6,9-11,14-15,20-21,23,26H2,1H3,(H,42,46)/b27-22-/t29?,32-/m1/s1
InChIKeyWEHPFVHTBYHMDA-YSCSUJGKSA-N
XLogP8.37
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.25
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58917681) is 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is CCCCOc1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1.
What is the InChIKey of 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?
The InChIKey is WEHPFVHTBYHMDA-YSCSUJGKSA-N. The full InChI is InChI=1S/C40H43ClN2O5/c1-2-3-21-47-33-18-19-37-35(24-33)36(44)25-38(48-37)40(46)42-32(23-28-12-16-31(41)17-13-28)22-27-10-14-29(15-11-27)34-8-5-4-7-30(34)26-43-20-6-9-39(43)45/h4-5,7-8,12-13,16-19,22,24-25,29,32H,2-3,6,9-11,14-15,20-21,23,26H2,1H3,(H,42,46)/b27-22-/t29?,32-/m1/s1.
What are the key properties of 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?
6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 667.25 g/mol, XLogP of 8.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).