benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate

C18H19NO4 — CID 170493606

IUPACbenzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)cc1O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c20-16-10-9-15(17(21)12-16)8-4-5-11-19-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-10,12,20-21H,5,11,13H2,(H,19,22)
InChIKeyDOFMFOUTKRSYEQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.43
Rot. Bonds6

About benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170493606) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
PubChem CID170493606
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)cc1O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c20-16-10-9-15(17(21)12-16)8-4-5-11-19-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-10,12,20-21H,5,11,13H2,(H,19,22)
InChIKeyDOFMFOUTKRSYEQ-UHFFFAOYSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170494610
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate (CID 170493606) is benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(O)cc1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is DOFMFOUTKRSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-16-10-9-15(17(21)12-16)8-4-5-11-19-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-10,12,20-21H,5,11,13H2,(H,19,22).
What are the key properties of benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 313.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).