(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid

C21H22INO5 — CID 6209924

IUPAC(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1c(I)cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc1OCC
InChIInChI=1S/C21H22INO5/c1-3-10-28-19-16(22)11-14(13-18(19)27-4-2)12-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)(H,25,26)/b17-12+
InChIKeyWTMMLOJUDAIJKC-SFQUDFHCSA-N
MW495.31 g/mol
LogP4.33
Rot. Bonds9

About (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid

(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid (PubChem CID 6209924) has the molecular formula C21H22INO5 and a molecular weight of 495.31 g/mol. Its IUPAC name is (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
PubChem CID6209924
Molecular FormulaC21H22INO5
Molecular Weight495.31 g/mol
Exact Mass495.05
IUPAC Name(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1c(I)cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc1OCC
InChIInChI=1S/C21H22INO5/c1-3-10-28-19-16(22)11-14(13-18(19)27-4-2)12-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)(H,25,26)/b17-12+
InChIKeyWTMMLOJUDAIJKC-SFQUDFHCSA-N
XLogP4.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 54.33
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-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680
2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768768
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enoic acid
CID 4768953
(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
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid (CID 6209924) is (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid is CCCOc1c(I)cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc1OCC.
What is the InChIKey of (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is WTMMLOJUDAIJKC-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22INO5/c1-3-10-28-19-16(22)11-14(13-18(19)27-4-2)12-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)(H,25,26)/b17-12+.
What are the key properties of (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 495.31 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6209924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).