2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid

C22H17NO8 — CID 16959797

IUPAC2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C22H17NO8/c1-29-21-12-15(4-10-20(21)30-13-22(25)26)18(24)9-7-17-8-11-19(31-17)14-2-5-16(6-3-14)23(27)28/h2-12H,13H2,1H3,(H,25,26)/b9-7+
InChIKeyNYMDWNWKHSIBAC-VQHVLOKHSA-N
MW423.38 g/mol
LogP4.22
Rot. Bonds9

About 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid

2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid (PubChem CID 16959797) has the molecular formula C22H17NO8 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
PubChem CID16959797
Molecular FormulaC22H17NO8
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC Name2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C22H17NO8/c1-29-21-12-15(4-10-20(21)30-13-22(25)26)18(24)9-7-17-8-11-19(31-17)14-2-5-16(6-3-14)23(27)28/h2-12H,13H2,1H3,(H,25,26)/b9-7+
InChIKeyNYMDWNWKHSIBAC-VQHVLOKHSA-N
XLogP4.22
TPSA129.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19558979
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 3530863
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid (CID 16959797) is 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid is COc1cc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is NYMDWNWKHSIBAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H17NO8/c1-29-21-12-15(4-10-20(21)30-13-22(25)26)18(24)9-7-17-8-11-19(31-17)14-2-5-16(6-3-14)23(27)28/h2-12H,13H2,1H3,(H,25,26)/b9-7+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 423.38 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 16959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).