bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

C35H38N2O6 — CID 161471976

IUPACbis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(=CC(=O)O)Nc1ccccc1.CC(=CC(=O)O)Nc1ccccc1.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C15H16O2.2C10H11NO2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-8(7-10(12)13)11-9-5-3-2-4-6-9/h3-10,16-17H,1-2H3;2*2-7,11H,1H3,(H,12,13)
InChIKeyWDFCLRCFIXOZIP-UHFFFAOYSA-N
MW582.70 g/mol
LogP7.60
Rot. Bonds8

About bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 161471976) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Namebis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID161471976
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Namebis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(=CC(=O)O)Nc1ccccc1.CC(=CC(=O)O)Nc1ccccc1.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C15H16O2.2C10H11NO2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-8(7-10(12)13)11-9-5-3-2-4-6-9/h3-10,16-17H,1-2H3;2*2-7,11H,1H3,(H,12,13)
InChIKeyWDFCLRCFIXOZIP-UHFFFAOYSA-N
XLogP7.60
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 57.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-anilinobut-2-enoic acid
CID 89350388
formaldehyde;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;phenol
CID 67560880
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
copper;tetrakis(4-(2-phenylpropan-2-yl)phenol)
CID 87921790
(Z)-3-(4-acetylanilino)but-2-enoic acid
CID 21432846
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
4-[2-[3,5-bis[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol;phenol
CID 160835894
biphenylene;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 68577534
N-[(Z)-4-methyliminopent-2-en-2-yl]aniline
CID 23579015
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
(3R)-3-(4-hydroxyphenyl)-3-phenylbutan-2-one
CID 86338935

Frequently Asked Questions

What is the IUPAC name of bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (CID 161471976) is bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is CC(=CC(=O)O)Nc1ccccc1.CC(=CC(=O)O)Nc1ccccc1.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is WDFCLRCFIXOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.2C10H11NO2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-8(7-10(12)13)11-9-5-3-2-4-6-9/h3-10,16-17H,1-2H3;2*2-7,11H,1H3,(H,12,13).
What are the key properties of bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 582.70 g/mol, XLogP of 7.60, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 161471976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).