1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one

C29H33Cl2N3O2 — CID 166816461

IUPAC1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2cc(Cl)c(-c3ccc(Cl)c(O)c3)cc2N/C=C(C)/C=C\C=C\C(C)C)C1
InChIInChI=1S/C29H33Cl2N3O2/c1-5-29(36)34-17-21(18-34)16-33-27-14-25(31)23(22-10-11-24(30)28(35)12-22)13-26(27)32-15-20(4)9-7-6-8-19(2)3/h5-15,19,21,32-33,35H,1,16-18H2,2-4H3/b8-6+,9-7-,20-15+
InChIKeyNLGNKGRIXCQVCQ-VQANHSBGSA-N
MW526.51 g/mol
LogP7.51
Rot. Bonds10

About 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166816461) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID166816461
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2cc(Cl)c(-c3ccc(Cl)c(O)c3)cc2N/C=C(C)/C=C\C=C\C(C)C)C1
InChIInChI=1S/C29H33Cl2N3O2/c1-5-29(36)34-17-21(18-34)16-33-27-14-25(31)23(22-10-11-24(30)28(35)12-22)13-26(27)32-15-20(4)9-7-6-8-19(2)3/h5-15,19,21,32-33,35H,1,16-18H2,2-4H3/b8-6+,9-7-,20-15+
InChIKeyNLGNKGRIXCQVCQ-VQANHSBGSA-N
XLogP7.51
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 166816461) is 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2cc(Cl)c(-c3ccc(Cl)c(O)c3)cc2N/C=C(C)/C=C\C=C\C(C)C)C1.
What is the InChIKey of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is NLGNKGRIXCQVCQ-VQANHSBGSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-5-29(36)34-17-21(18-34)16-33-27-14-25(31)23(22-10-11-24(30)28(35)12-22)13-26(27)32-15-20(4)9-7-6-8-19(2)3/h5-15,19,21,32-33,35H,1,16-18H2,2-4H3/b8-6+,9-7-,20-15+.
What are the key properties of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 526.51 g/mol, XLogP of 7.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-[[(1E,3Z,5E)-2,7-dimethylocta-1,3,5-trienyl]amino]anilino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166816461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).