[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate

C19H17NO5 — CID 87182805

IUPAC[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate
SMILESNC(=O)Oc1ccc2c(CCO)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C19H17NO5/c20-19(23)24-13-6-7-15-14(8-9-21)16(18(22)25-17(15)11-13)10-12-4-2-1-3-5-12/h1-7,11,21H,8-10H2,(H2,20,23)
InChIKeyUJLAMSITWKLRSO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.38
Rot. Bonds5

About [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate

[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate (PubChem CID 87182805) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate.

Molecular Properties

Compound Name[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate
PubChem CID87182805
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate
SMILESNC(=O)Oc1ccc2c(CCO)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C19H17NO5/c20-19(23)24-13-6-7-15-14(8-9-21)16(18(22)25-17(15)11-13)10-12-4-2-1-3-5-12/h1-7,11,21H,8-10H2,(H2,20,23)
InChIKeyUJLAMSITWKLRSO-UHFFFAOYSA-N
XLogP2.38
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate
CID 143522991
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330
[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
CID 122686560
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate?
The IUPAC name of [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate (CID 87182805) is [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate.
What is the SMILES notation for [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate?
The canonical SMILES for [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate is NC(=O)Oc1ccc2c(CCO)c(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate?
The InChIKey is UJLAMSITWKLRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c20-19(23)24-13-6-7-15-14(8-9-21)16(18(22)25-17(15)11-13)10-12-4-2-1-3-5-12/h1-7,11,21H,8-10H2,(H2,20,23).
What are the key properties of [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate?
[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate has a molecular weight of 339.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate is sourced from PubChem (CID 87182805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).