(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid

C21H19NO4 — CID 170463080

IUPAC(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c23-20(24)14-13-18-11-9-17(10-12-18)6-4-5-15-22-21(25)26-16-19-7-2-1-3-8-19/h1-3,7-14H,5,15-16H2,(H,22,25)(H,23,24)/b14-13+
InChIKeyHPRCEOOGNRAKHH-BUHFOSPRSA-N
MW349.39 g/mol
LogP3.45
Rot. Bonds6

About (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid (PubChem CID 170463080) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
PubChem CID170463080
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c23-20(24)14-13-18-11-9-17(10-12-18)6-4-5-15-22-21(25)26-16-19-7-2-1-3-8-19/h1-3,7-14H,5,15-16H2,(H,22,25)(H,23,24)/b14-13+
InChIKeyHPRCEOOGNRAKHH-BUHFOSPRSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463505
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid (CID 170463080) is (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C#CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The InChIKey is HPRCEOOGNRAKHH-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19NO4/c23-20(24)14-13-18-11-9-17(10-12-18)6-4-5-15-22-21(25)26-16-19-7-2-1-3-8-19/h1-3,7-14H,5,15-16H2,(H,22,25)(H,23,24)/b14-13+.
What are the key properties of (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170463080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).