[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate

C18H19NO4 — CID 67136158

IUPAC[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
SMILESCCc1c(NC(=O)OCc2ccccc2)cccc1OC(C)=O
InChIInChI=1S/C18H19NO4/c1-3-15-16(10-7-11-17(15)23-13(2)20)19-18(21)22-12-14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,19,21)
InChIKeyCIGYYRTZGNNISD-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.92
Rot. Bonds5

About [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate

[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate (PubChem CID 67136158) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
PubChem CID67136158
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
SMILESCCc1c(NC(=O)OCc2ccccc2)cccc1OC(C)=O
InChIInChI=1S/C18H19NO4/c1-3-15-16(10-7-11-17(15)23-13(2)20)19-18(21)22-12-14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,19,21)
InChIKeyCIGYYRTZGNNISD-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
benzyl acetate;carbamic acid
CID 159542161
benzyl N-[2-(2-aminonaphthalen-1-yl)-3-methoxyphenyl]carbamate
CID 53344092

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate?
The IUPAC name of [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate (CID 67136158) is [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate.
What is the SMILES notation for [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate?
The canonical SMILES for [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate is CCc1c(NC(=O)OCc2ccccc2)cccc1OC(C)=O.
What is the InChIKey of [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate?
The InChIKey is CIGYYRTZGNNISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-15-16(10-7-11-17(15)23-13(2)20)19-18(21)22-12-14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,19,21).
What are the key properties of [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate?
[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate has a molecular weight of 313.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate is sourced from PubChem (CID 67136158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).