2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene

C24H24N2O8S — CID 68672702

IUPAC2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O8S/c1-4-13-33-23-15-19(10-12-22(23)26(28)29)34-18-9-11-21(20(14-18)24(27)32-3)25(35(30)31)17-7-5-16(2)6-8-17/h5-12,14-15H,4,13H2,1-3H3,(H,30,31)
InChIKeyLGZCFNRFSYLHAO-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.55
Rot. Bonds10

About 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene

2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene (PubChem CID 68672702) has the molecular formula C24H24N2O8S and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene.

Molecular Properties

Compound Name2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
PubChem CID68672702
Molecular FormulaC24H24N2O8S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Name2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O8S/c1-4-13-33-23-15-19(10-12-22(23)26(28)29)34-18-9-11-21(20(14-18)24(27)32-3)25(35(30)31)17-7-5-16(2)6-8-17/h5-12,14-15H,4,13H2,1-3H3,(H,30,31)
InChIKeyLGZCFNRFSYLHAO-UHFFFAOYSA-N
XLogP5.55
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
3-(4-nitro-3-propoxyphenoxy)phenol
CID 63670518
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
2-(methoxymethyl)-5-(4-nitro-3-propoxyphenoxy)pyridine
CID 175267147
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene?
The IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene (CID 68672702) is 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene.
What is the SMILES notation for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene?
The canonical SMILES for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene is CCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene?
The InChIKey is LGZCFNRFSYLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8S/c1-4-13-33-23-15-19(10-12-22(23)26(28)29)34-18-9-11-21(20(14-18)24(27)32-3)25(35(30)31)17-7-5-16(2)6-8-17/h5-12,14-15H,4,13H2,1-3H3,(H,30,31).
What are the key properties of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene?
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene has a molecular weight of 500.53 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene is sourced from PubChem (CID 68672702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).