(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid

C24H21N3O7 — CID 68961347

IUPAC(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)nc1)C(=O)O
InChIInChI=1S/C24H21N3O7/c1-3-33-22(23(28)29)13-16-7-12-21(25-15-16)17-5-4-6-19(14-17)26(2)24(30)34-20-10-8-18(9-11-20)27(31)32/h4-15H,3H2,1-2H3,(H,28,29)/b22-13-
InChIKeyPBYLMBCTCFVMEF-XKZIYDEJSA-N
MW463.45 g/mol
LogP4.75
Rot. Bonds8

About (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid

(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68961347) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID68961347
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)nc1)C(=O)O
InChIInChI=1S/C24H21N3O7/c1-3-33-22(23(28)29)13-16-7-12-21(25-15-16)17-5-4-6-19(14-17)26(2)24(30)34-20-10-8-18(9-11-20)27(31)32/h4-15H,3H2,1-2H3,(H,28,29)/b22-13-
InChIKeyPBYLMBCTCFVMEF-XKZIYDEJSA-N
XLogP4.75
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid
CID 68956460
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
CID 68958012
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid (CID 68961347) is (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid is CCO/C(=C\c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)nc1)C(=O)O.
What is the InChIKey of (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PBYLMBCTCFVMEF-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-3-33-22(23(28)29)13-16-7-12-21(25-15-16)17-5-4-6-19(14-17)26(2)24(30)34-20-10-8-18(9-11-20)27(31)32/h4-15H,3H2,1-2H3,(H,28,29)/b22-13-.
What are the key properties of (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid?
(Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 463.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethoxy-3-[6-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68961347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).