ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate

C33H31NO6 — CID 70584229

IUPACethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
SMILESCCOC(=O)NC(COc1ccc(C(=O)c2ccccc2C)cc1)Oc1ccc(C(=O)c2ccccc2C)cc1
InChIInChI=1S/C33H31NO6/c1-4-38-33(37)34-30(40-27-19-15-25(16-20-27)32(36)29-12-8-6-10-23(29)3)21-39-26-17-13-24(14-18-26)31(35)28-11-7-5-9-22(28)2/h5-20,30H,4,21H2,1-3H3,(H,34,37)
InChIKeyLZSLXUKZPKJFKL-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.30
Rot. Bonds11

About ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate

ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate (PubChem CID 70584229) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
PubChem CID70584229
Molecular FormulaC33H31NO6
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Nameethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
SMILESCCOC(=O)NC(COc1ccc(C(=O)c2ccccc2C)cc1)Oc1ccc(C(=O)c2ccccc2C)cc1
InChIInChI=1S/C33H31NO6/c1-4-38-33(37)34-30(40-27-19-15-25(16-20-27)32(36)29-12-8-6-10-23(29)3)21-39-26-17-13-24(14-18-26)31(35)28-11-7-5-9-22(28)2/h5-20,30H,4,21H2,1-3H3,(H,34,37)
InChIKeyLZSLXUKZPKJFKL-UHFFFAOYSA-N
XLogP6.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
CID 54333004
phenyl 2-[4-(2-methylbenzoyl)phenoxy]butanoate
CID 21320371
(2-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43161508
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
2-[4-(ethoxycarbonylamino)benzoyl]benzoic acid
CID 59081765
N-[2-[1-(4-ethoxyphenyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 51292786
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 70585288
2-[2-[4-(2-methylbenzoyl)phenoxy]phenyl]acetic acid
CID 21320367
1-aminopropan-2-one;(2-methylphenyl)-phenylmethanone
CID 143285715

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate?
The IUPAC name of ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate (CID 70584229) is ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate?
The canonical SMILES for ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate is CCOC(=O)NC(COc1ccc(C(=O)c2ccccc2C)cc1)Oc1ccc(C(=O)c2ccccc2C)cc1.
What is the InChIKey of ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate?
The InChIKey is LZSLXUKZPKJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO6/c1-4-38-33(37)34-30(40-27-19-15-25(16-20-27)32(36)29-12-8-6-10-23(29)3)21-39-26-17-13-24(14-18-26)31(35)28-11-7-5-9-22(28)2/h5-20,30H,4,21H2,1-3H3,(H,34,37).
What are the key properties of ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate?
ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate has a molecular weight of 537.61 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,2-bis[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 70584229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).