1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate

C29H40N2O7 — CID 177352342

IUPAC1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1c([N+](=O)[O-])cc2c(c1-c1ccc(OC)cc1)OCO2
InChIInChI=1S/C29H40N2O7/c1-5-7-9-11-17-30(18-12-10-8-6-2)29(32)38-21(3)26-24(31(33)34)19-25-28(37-20-36-25)27(26)22-13-15-23(35-4)16-14-22/h13-16,19,21H,5-12,17-18,20H2,1-4H3
InChIKeyUFQVGAKIKPOAOR-UHFFFAOYSA-N
MW528.65 g/mol
LogP7.66
Rot. Bonds15

About 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate

1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate (PubChem CID 177352342) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
PubChem CID177352342
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1c([N+](=O)[O-])cc2c(c1-c1ccc(OC)cc1)OCO2
InChIInChI=1S/C29H40N2O7/c1-5-7-9-11-17-30(18-12-10-8-6-2)29(32)38-21(3)26-24(31(33)34)19-25-28(37-20-36-25)27(26)22-13-15-23(35-4)16-14-22/h13-16,19,21H,5-12,17-18,20H2,1-4H3
InChIKeyUFQVGAKIKPOAOR-UHFFFAOYSA-N
XLogP7.66
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
CID 177352300
1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol
CID 177352331
1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352415
1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
CID 177352398
1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352412
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
CID 16751769
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
4,5-bis(4-methoxyphenyl)-7-propyl-1,3-benzodioxole
CID 57106396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate?
The IUPAC name of 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate (CID 177352342) is 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)c1c([N+](=O)[O-])cc2c(c1-c1ccc(OC)cc1)OCO2.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate?
The InChIKey is UFQVGAKIKPOAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-5-7-9-11-17-30(18-12-10-8-6-2)29(32)38-21(3)26-24(31(33)34)19-25-28(37-20-36-25)27(26)22-13-15-23(35-4)16-14-22/h13-16,19,21H,5-12,17-18,20H2,1-4H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate?
1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate has a molecular weight of 528.65 g/mol, XLogP of 7.66, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate is sourced from PubChem (CID 177352342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).