(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid

C35H31Br2N3O10 — CID 134917077

IUPAC(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid
SMILESCCOC(=O)/C(Cc1cc(Br)c(Oc2cc(C/C(=N/OCc3ccccc3)C(=O)O)cc(Br)c2OC)cc1[N+](=O)[O-])=N/OCc1ccccc1
InChIInChI=1S/C35H31Br2N3O10/c1-3-47-35(43)29(39-49-21-23-12-8-5-9-13-23)18-25-17-26(36)31(19-30(25)40(44)45)50-32-16-24(14-27(37)33(32)46-2)15-28(34(41)42)38-48-20-22-10-6-4-7-11-22/h4-14,16-17,19H,3,15,18,20-21H2,1-2H3,(H,41,42)/b38-28-,39-29+
InChIKeyVLPCOBDWZCJIOM-VPPHDFFHSA-N
MW813.45 g/mol
LogP7.80
Rot. Bonds17

About (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid

(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid (PubChem CID 134917077) has the molecular formula C35H31Br2N3O10 and a molecular weight of 813.45 g/mol. Its IUPAC name is (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid.

Molecular Properties

Compound Name(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid
PubChem CID134917077
Molecular FormulaC35H31Br2N3O10
Molecular Weight813.45 g/mol
Exact Mass811.04
IUPAC Name(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid
SMILESCCOC(=O)/C(Cc1cc(Br)c(Oc2cc(C/C(=N/OCc3ccccc3)C(=O)O)cc(Br)c2OC)cc1[N+](=O)[O-])=N/OCc1ccccc1
InChIInChI=1S/C35H31Br2N3O10/c1-3-47-35(43)29(39-49-21-23-12-8-5-9-13-23)18-25-17-26(36)31(19-30(25)40(44)45)50-32-16-24(14-27(37)33(32)46-2)15-28(34(41)42)38-48-20-22-10-6-4-7-11-22/h4-14,16-17,19H,3,15,18,20-21H2,1-2H3,(H,41,42)/b38-28-,39-29+
InChIKeyVLPCOBDWZCJIOM-VPPHDFFHSA-N
XLogP7.80
TPSA168.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.45
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid with MolForge

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Related Compounds

methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate
CID 134834095
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate
CID 11612814
benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate
CID 18370756
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid?
The IUPAC name of (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid (CID 134917077) is (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid.
What is the SMILES notation for (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid?
The canonical SMILES for (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid is CCOC(=O)/C(Cc1cc(Br)c(Oc2cc(C/C(=N/OCc3ccccc3)C(=O)O)cc(Br)c2OC)cc1[N+](=O)[O-])=N/OCc1ccccc1.
What is the InChIKey of (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid?
The InChIKey is VLPCOBDWZCJIOM-VPPHDFFHSA-N. The full InChI is InChI=1S/C35H31Br2N3O10/c1-3-47-35(43)29(39-49-21-23-12-8-5-9-13-23)18-25-17-26(36)31(19-30(25)40(44)45)50-32-16-24(14-27(37)33(32)46-2)15-28(34(41)42)38-48-20-22-10-6-4-7-11-22/h4-14,16-17,19H,3,15,18,20-21H2,1-2H3,(H,41,42)/b38-28-,39-29+.
What are the key properties of (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid?
(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid has a molecular weight of 813.45 g/mol, XLogP of 7.80, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid is sourced from PubChem (CID 134917077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).