4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol

C30H30ClN3O — CID 168937779

IUPAC4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol
SMILESC=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3cc(Nc4ccc(Cl)cc4)ccc3c2)cc1C
InChIInChI=1S/C30H30ClN3O/c1-19-14-25(17-32-29(19)20(2)33-18-30(4,5)21(3)35)23-6-7-24-16-28(11-8-22(24)15-23)34-27-12-9-26(31)10-13-27/h6-17,33-35H,2-3,18H2,1,4-5H3
InChIKeyWJSQCJAHYSXAEP-UHFFFAOYSA-N
MW484.04 g/mol
LogP8.27
Rot. Bonds8

About 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol

4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol (PubChem CID 168937779) has the molecular formula C30H30ClN3O and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol.

Molecular Properties

Compound Name4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol
PubChem CID168937779
Molecular FormulaC30H30ClN3O
Molecular Weight484.04 g/mol
Exact Mass483.21
IUPAC Name4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol
SMILESC=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3cc(Nc4ccc(Cl)cc4)ccc3c2)cc1C
InChIInChI=1S/C30H30ClN3O/c1-19-14-25(17-32-29(19)20(2)33-18-30(4,5)21(3)35)23-6-7-24-16-28(11-8-22(24)15-23)34-27-12-9-26(31)10-13-27/h6-17,33-35H,2-3,18H2,1,4-5H3
InChIKeyWJSQCJAHYSXAEP-UHFFFAOYSA-N
XLogP8.27
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol?
The IUPAC name of 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol (CID 168937779) is 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol.
What is the SMILES notation for 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol?
The canonical SMILES for 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol is C=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3cc(Nc4ccc(Cl)cc4)ccc3c2)cc1C.
What is the InChIKey of 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol?
The InChIKey is WJSQCJAHYSXAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O/c1-19-14-25(17-32-29(19)20(2)33-18-30(4,5)21(3)35)23-6-7-24-16-28(11-8-22(24)15-23)34-27-12-9-26(31)10-13-27/h6-17,33-35H,2-3,18H2,1,4-5H3.
What are the key properties of 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol?
4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol has a molecular weight of 484.04 g/mol, XLogP of 8.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol is sourced from PubChem (CID 168937779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).