(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol

C18H19NO — CID 10989171

IUPAC(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@H](C=C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO/c1-3-17(18(20)4-2)19(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3-14,17-18,20H,1-2H2/t17-,18+/m0/s1
InChIKeyWBMCJKXPHRCNLN-ZWKOTPCHSA-N
MW265.36 g/mol
LogP3.93
Rot. Bonds6

About (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol

(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol (PubChem CID 10989171) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol
PubChem CID10989171
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@H](C=C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO/c1-3-17(18(20)4-2)19(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3-14,17-18,20H,1-2H2/t17-,18+/m0/s1
InChIKeyWBMCJKXPHRCNLN-ZWKOTPCHSA-N
XLogP3.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10893099
1,1-diphenylbut-3-en-2-ol
CID 88826241
benzene;1-phenylprop-2-en-1-ol
CID 174884403
(1R,2S)-2-(2,2-diphenylhydrazinyl)-1-phenylbut-3-en-1-ol
CID 101095107
1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol
CID 70574818
2-ethenyl-1,3-diphenylpropane-1,3-diol
CID 11821143
(2E,4E)-5-methoxy-2-methyl-1-(N-phenylanilino)hepta-2,4,6-trien-1-ol
CID 143692858
2-ethenyl-N-phenyl-N-propan-2-ylaniline
CID 134354735
(2R,3S)-1-anilinopent-4-ene-2,3-diol
CID 14282993
(1R,2S)-2-amino-1-phenylbut-3-en-1-ol
CID 10942782
N-but-3-en-2-yl-N-oxidoaniline
CID 88797777
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol?
The IUPAC name of (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol (CID 10989171) is (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol.
What is the SMILES notation for (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol?
The canonical SMILES for (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol is C=C[C@@H](O)[C@H](C=C)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol?
The InChIKey is WBMCJKXPHRCNLN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-17(18(20)4-2)19(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3-14,17-18,20H,1-2H2/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol?
(3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol has a molecular weight of 265.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(N-phenylanilino)hexa-1,5-dien-3-ol is sourced from PubChem (CID 10989171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).