2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid

C20H20INO5 — CID 4772628

IUPAC2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C20H20INO5/c1-13(23)22-17(20(24)25)11-15-10-16(21)19(18(12-15)26-2)27-9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDPFKVAXKNYYSDA-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.48
Rot. Bonds8

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

2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 4772628) has the molecular formula C20H20INO5 and a molecular weight of 481.29 g/mol. Its IUPAC name is 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID4772628
Molecular FormulaC20H20INO5
Molecular Weight481.29 g/mol
Exact Mass481.04
IUPAC Name2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C20H20INO5/c1-13(23)22-17(20(24)25)11-15-10-16(21)19(18(12-15)26-2)27-9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDPFKVAXKNYYSDA-UHFFFAOYSA-N
XLogP3.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.48
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

(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
(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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid (CID 4772628) is 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid is COc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCCc1ccccc1.
What is the InChIKey of 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DPFKVAXKNYYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO5/c1-13(23)22-17(20(24)25)11-15-10-16(21)19(18(12-15)26-2)27-9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 481.29 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4772628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).