dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate

C21H31NO7 — CID 98067227

IUPACdimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
SMILESCCCCCCCCOc1ccc([C@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C21H31NO7/c1-4-5-6-7-8-9-14-29-17-12-10-16(11-13-17)18(15-22(25)26)19(20(23)27-2)21(24)28-3/h10-13,18-19H,4-9,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCVOIDGAXSJRSAH-SFHVURJKSA-N
MW409.48 g/mol
LogP3.75
Rot. Bonds14

About dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate

dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate (PubChem CID 98067227) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
PubChem CID98067227
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Namedimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
SMILESCCCCCCCCOc1ccc([C@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C21H31NO7/c1-4-5-6-7-8-9-14-29-17-12-10-16(11-13-17)18(15-22(25)26)19(20(23)27-2)21(24)28-3/h10-13,18-19H,4-9,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCVOIDGAXSJRSAH-SFHVURJKSA-N
XLogP3.75
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
1-nitro-4-octadecoxybenzene
CID 4258205
4-octoxybenzenecarbothioic S-acid
CID 54199647
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate (CID 98067227) is dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate is CCCCCCCCOc1ccc([C@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate?
The InChIKey is CVOIDGAXSJRSAH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO7/c1-4-5-6-7-8-9-14-29-17-12-10-16(11-13-17)18(15-22(25)26)19(20(23)27-2)21(24)28-3/h10-13,18-19H,4-9,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate?
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate has a molecular weight of 409.48 g/mol, XLogP of 3.75, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate is sourced from PubChem (CID 98067227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).