benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate

C18H18ClNO5 — CID 171855821

IUPACbenzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H18ClNO5/c19-15-7-6-13(8-14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-4-2-1-3-5-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24)
InChIKeyHWRMFDSMANWOOF-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.47
Rot. Bonds7

About benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855821) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855821
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namebenzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H18ClNO5/c19-15-7-6-13(8-14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-4-2-1-3-5-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24)
InChIKeyHWRMFDSMANWOOF-UHFFFAOYSA-N
XLogP2.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171855425
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855821) is benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate is O=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1Cl.
What is the InChIKey of benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is HWRMFDSMANWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c19-15-7-6-13(8-14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-4-2-1-3-5-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24).
What are the key properties of benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 363.80 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).