2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid

C20H17NO9 — CID 57215100

IUPAC2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C(=O)OC(=O)C=CC(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17NO9/c1-29-15-7-4-13(10-18(23)24)16(11-15)20(26)30-19(25)9-8-17(22)12-2-5-14(6-3-12)21(27)28/h2-9,11,17,22H,10H2,1H3,(H,23,24)
InChIKeyHCFJBAZJBILTDJ-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.20
Rot. Bonds8

About 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid

2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid (PubChem CID 57215100) has the molecular formula C20H17NO9 and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid
PubChem CID57215100
Molecular FormulaC20H17NO9
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C(=O)OC(=O)C=CC(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17NO9/c1-29-15-7-4-13(10-18(23)24)16(11-15)20(26)30-19(25)9-8-17(22)12-2-5-14(6-3-12)21(27)28/h2-9,11,17,22H,10H2,1H3,(H,23,24)
InChIKeyHCFJBAZJBILTDJ-UHFFFAOYSA-N
XLogP2.20
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(Z)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenylpent-3-en-1-ol
CID 132522832
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-(2,2-dichloroethyl)-5-methoxybenzoate
CID 6920239
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
2-(carboxylatomethyl)-5-methoxybenzoate
CID 2305422
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid (CID 57215100) is 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(C(=O)OC(=O)C=CC(O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid?
The InChIKey is HCFJBAZJBILTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO9/c1-29-15-7-4-13(10-18(23)24)16(11-15)20(26)30-19(25)9-8-17(22)12-2-5-14(6-3-12)21(27)28/h2-9,11,17,22H,10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid?
2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid has a molecular weight of 415.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 57215100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).