4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene

C24H27NO4S — CID 144794500

IUPAC4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene
SMILESCOc1cc(CC[N+](=O)[O-])c(C)cc1Cc1csc(-c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C24H27NO4S/c1-16(2)29-22-7-5-19(6-8-22)24-13-18(15-30-24)12-21-11-17(3)20(9-10-25(26)27)14-23(21)28-4/h5-8,11,13-16H,9-10,12H2,1-4H3
InChIKeySKMHWTFJOQFINA-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.93
Rot. Bonds9

About 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene

4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene (PubChem CID 144794500) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene.

Molecular Properties

Compound Name4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene
PubChem CID144794500
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene
SMILESCOc1cc(CC[N+](=O)[O-])c(C)cc1Cc1csc(-c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C24H27NO4S/c1-16(2)29-22-7-5-19(6-8-22)24-13-18(15-30-24)12-21-11-17(3)20(9-10-25(26)27)14-23(21)28-4/h5-8,11,13-16H,9-10,12H2,1-4H3
InChIKeySKMHWTFJOQFINA-UHFFFAOYSA-N
XLogP5.93
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-propan-2-yloxyphenyl)thiophene-3-carbaldehyde
CID 172649491
methane;2-methoxy-1-methyl-4-propan-2-yloxybenzene;1-methyl-4-propan-2-yloxybenzene
CID 159264370
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl propanoate;[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methyl propanoate;[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl propanoate;[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl propanoate;bis([4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl propanoate);[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl propanoate;[4-methyl-2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl propanoate
CID 167626383
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
4-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methylaniline
CID 116926096
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate
CID 144851527
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
CID 145045156
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
2-(4-methoxy-3-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 83951802
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene?
The IUPAC name of 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene (CID 144794500) is 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene.
What is the SMILES notation for 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene?
The canonical SMILES for 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene is COc1cc(CC[N+](=O)[O-])c(C)cc1Cc1csc(-c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene?
The InChIKey is SKMHWTFJOQFINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16(2)29-22-7-5-19(6-8-22)24-13-18(15-30-24)12-21-11-17(3)20(9-10-25(26)27)14-23(21)28-4/h5-8,11,13-16H,9-10,12H2,1-4H3.
What are the key properties of 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene?
4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene has a molecular weight of 425.55 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-methyl-4-(2-nitroethyl)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)thiophene is sourced from PubChem (CID 144794500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).