2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid

C18H18N2O7 — CID 10523430

IUPAC2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
SMILESCOc1cc(COC(=O)N(C)c2ccc(CC(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-19(14-6-3-12(4-7-14)10-17(21)22)18(23)27-11-13-5-8-15(20(24)25)16(9-13)26-2/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyRTUMVQMUQPMHQS-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.00
Rot. Bonds7

About 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid

2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid (PubChem CID 10523430) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
PubChem CID10523430
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
SMILESCOc1cc(COC(=O)N(C)c2ccc(CC(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-19(14-6-3-12(4-7-14)10-17(21)22)18(23)27-11-13-5-8-15(20(24)25)16(9-13)26-2/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyRTUMVQMUQPMHQS-UHFFFAOYSA-N
XLogP3.00
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate
CID 10696111
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid (CID 10523430) is 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid is COc1cc(COC(=O)N(C)c2ccc(CC(=O)O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid?
The InChIKey is RTUMVQMUQPMHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-19(14-6-3-12(4-7-14)10-17(21)22)18(23)27-11-13-5-8-15(20(24)25)16(9-13)26-2/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid?
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid has a molecular weight of 374.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid is sourced from PubChem (CID 10523430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).