2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid

C19H17FINO5 — CID 3744747

IUPAC2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C19H17FINO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAYDDSDHXABUKNN-UHFFFAOYSA-N
MW485.25 g/mol
LogP3.58
Rot. Bonds7

About 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid

2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 3744747) has the molecular formula C19H17FINO5 and a molecular weight of 485.25 g/mol. Its IUPAC name is 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
PubChem CID3744747
Molecular FormulaC19H17FINO5
Molecular Weight485.25 g/mol
Exact Mass485.01
IUPAC Name2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C19H17FINO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAYDDSDHXABUKNN-UHFFFAOYSA-N
XLogP3.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4772628
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid (CID 3744747) is 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1cccc(F)c1.
What is the InChIKey of 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is AYDDSDHXABUKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FINO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid?
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 485.25 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 3744747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).