(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one

C31H42N2O — CID 177384592

IUPAC(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one
SMILESCC(C)N(c1ccc(/C=C2/CC/C(=C/c3ccc(N(C(C)C)C(C)C)cc3)C2=O)cc1)C(C)C
InChIInChI=1S/C31H42N2O/c1-21(2)32(22(3)4)29-15-9-25(10-16-29)19-27-13-14-28(31(27)34)20-26-11-17-30(18-12-26)33(23(5)6)24(7)8/h9-12,15-24H,13-14H2,1-8H3/b27-19-,28-20-
InChIKeyFRTQFOVSCAKCJD-RSSRHXQMSA-N
MW458.69 g/mol
LogP7.76
Rot. Bonds8

About (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one

(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one (PubChem CID 177384592) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one
PubChem CID177384592
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one
SMILESCC(C)N(c1ccc(/C=C2/CC/C(=C/c3ccc(N(C(C)C)C(C)C)cc3)C2=O)cc1)C(C)C
InChIInChI=1S/C31H42N2O/c1-21(2)32(22(3)4)29-15-9-25(10-16-29)19-27-13-14-28(31(27)34)20-26-11-17-30(18-12-26)33(23(5)6)24(7)8/h9-12,15-24H,13-14H2,1-8H3/b27-19-,28-20-
InChIKeyFRTQFOVSCAKCJD-RSSRHXQMSA-N
XLogP7.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one (CID 177384592) is (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one is CC(C)N(c1ccc(/C=C2/CC/C(=C/c3ccc(N(C(C)C)C(C)C)cc3)C2=O)cc1)C(C)C.
What is the InChIKey of (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one?
The InChIKey is FRTQFOVSCAKCJD-RSSRHXQMSA-N. The full InChI is InChI=1S/C31H42N2O/c1-21(2)32(22(3)4)29-15-9-25(10-16-29)19-27-13-14-28(31(27)34)20-26-11-17-30(18-12-26)33(23(5)6)24(7)8/h9-12,15-24H,13-14H2,1-8H3/b27-19-,28-20-.
What are the key properties of (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one?
(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one has a molecular weight of 458.69 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 177384592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).