(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

C39H47N3O12 — CID 129490874

IUPAC(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
SMILESCOc1ccc(C(OC[C@@H](O)COCCOCCOCCOCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H47N3O12/c1-48-35-14-9-31(10-15-35)39(30-7-4-3-5-8-30,32-11-16-36(49-2)17-12-32)54-29-34(43)28-53-26-25-52-24-23-51-22-21-50-20-6-19-40-37-18-13-33(41(44)45)27-38(37)42(46)47/h3-5,7-18,27,34,40,43H,6,19-26,28-29H2,1-2H3/t34-/m0/s1
InChIKeyKZMGJGAHKFOBQB-UMSFTDKQSA-N
MW749.81 g/mol
LogP5.76
Rot. Bonds26

About (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (PubChem CID 129490874) has the molecular formula C39H47N3O12 and a molecular weight of 749.81 g/mol. Its IUPAC name is (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
PubChem CID129490874
Molecular FormulaC39H47N3O12
Molecular Weight749.81 g/mol
Exact Mass749.32
IUPAC Name(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
SMILESCOc1ccc(C(OC[C@@H](O)COCCOCCOCCOCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H47N3O12/c1-48-35-14-9-31(10-15-35)39(30-7-4-3-5-8-30,32-11-16-36(49-2)17-12-32)54-29-34(43)28-53-26-25-52-24-23-51-22-21-50-20-6-19-40-37-18-13-33(41(44)45)27-38(37)42(46)47/h3-5,7-18,27,34,40,43H,6,19-26,28-29H2,1-2H3/t34-/m0/s1
InChIKeyKZMGJGAHKFOBQB-UMSFTDKQSA-N
XLogP5.76
TPSA183.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.81
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(2,4-dinitroanilino)hexanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 176832237
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (CID 129490874) is (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is COc1ccc(C(OC[C@@H](O)COCCOCCOCCOCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The InChIKey is KZMGJGAHKFOBQB-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H47N3O12/c1-48-35-14-9-31(10-15-35)39(30-7-4-3-5-8-30,32-11-16-36(49-2)17-12-32)54-29-34(43)28-53-26-25-52-24-23-51-22-21-50-20-6-19-40-37-18-13-33(41(44)45)27-38(37)42(46)47/h3-5,7-18,27,34,40,43H,6,19-26,28-29H2,1-2H3/t34-/m0/s1.
What are the key properties of (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol has a molecular weight of 749.81 g/mol, XLogP of 5.76, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 129490874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).