2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid

C24H18FN2O4P — CID 142897956

IUPAC2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(F)cc4P)cc3)nc2c1
InChIInChI=1S/C24H18FN2O4P/c25-17-7-8-18(21(32)13-17)26-22(28)10-4-14-1-5-16(6-2-14)24-27-19-11-15(12-23(29)30)3-9-20(19)31-24/h1-11,13H,12,32H2,(H,26,28)(H,29,30)/b10-4+
InChIKeyHNQFSRPUVHZENM-ONNFQVAWSA-N
MW448.39 g/mol
LogP4.41
Rot. Bonds6

About 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 142897956) has the molecular formula C24H18FN2O4P and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid
PubChem CID142897956
Molecular FormulaC24H18FN2O4P
Molecular Weight448.39 g/mol
Exact Mass448.10
IUPAC Name2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(F)cc4P)cc3)nc2c1
InChIInChI=1S/C24H18FN2O4P/c25-17-7-8-18(21(32)13-17)26-22(28)10-4-14-1-5-16(6-2-14)24-27-19-11-15(12-23(29)30)3-9-20(19)31-24/h1-11,13H,12,32H2,(H,26,28)(H,29,30)/b10-4+
InChIKeyHNQFSRPUVHZENM-ONNFQVAWSA-N
XLogP4.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142438524
(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 142897985
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6241853
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
(E)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17110685
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid (CID 142897956) is 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid is O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(F)cc4P)cc3)nc2c1.
What is the InChIKey of 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is HNQFSRPUVHZENM-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H18FN2O4P/c25-17-7-8-18(21(32)13-17)26-22(28)10-4-14-1-5-16(6-2-14)24-27-19-11-15(12-23(29)30)3-9-20(19)31-24/h1-11,13H,12,32H2,(H,26,28)(H,29,30)/b10-4+.
What are the key properties of 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 448.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 142897956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).