(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

C34H44BrNO6 — CID 10211565

IUPAC(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILESO=C(O)/C=C/c1ccc(Br)cc1.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO4.C9H7BrO2/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;10-8-4-1-7(2-5-8)3-6-9(11)12/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6H,(H,11,12)/b;6-3+
InChIKeyHYAQTHDRVRHWLX-GNRCENTLSA-N
MW642.63 g/mol
LogP6.65
Rot. Bonds18

About (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (PubChem CID 10211565) has the molecular formula C34H44BrNO6 and a molecular weight of 642.63 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
PubChem CID10211565
Molecular FormulaC34H44BrNO6
Molecular Weight642.63 g/mol
Exact Mass641.24
IUPAC Name(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILESO=C(O)/C=C/c1ccc(Br)cc1.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO4.C9H7BrO2/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;10-8-4-1-7(2-5-8)3-6-9(11)12/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6H,(H,11,12)/b;6-3+
InChIKeyHYAQTHDRVRHWLX-GNRCENTLSA-N
XLogP6.65
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid
CID 42611263
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 69218783
[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate
CID 69220058
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
CID 135255316

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (CID 10211565) is (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.
What is the SMILES notation for (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The canonical SMILES for (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is O=C(O)/C=C/c1ccc(Br)cc1.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.
What is the InChIKey of (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The InChIKey is HYAQTHDRVRHWLX-GNRCENTLSA-N. The full InChI is InChI=1S/C25H37NO4.C9H7BrO2/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;10-8-4-1-7(2-5-8)3-6-9(11)12/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6H,(H,11,12)/b;6-3+.
What are the key properties of (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol has a molecular weight of 642.63 g/mol, XLogP of 6.65, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is sourced from PubChem (CID 10211565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).