(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid

C21H17IO2 — CID 118633025

IUPAC(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid
SMILESCC/C(=C(/I)C(=O)O)c1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C21H17IO2/c1-2-17(20(22)21(23)24)15-9-5-10-16(13-15)19-12-6-8-14-7-3-4-11-18(14)19/h3-13H,2H2,1H3,(H,23,24)/b20-17-
InChIKeyACWSDKZDPCMWJF-JZJYNLBNSA-N
MW428.27 g/mol
LogP6.15
Rot. Bonds4

About (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid

(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid (PubChem CID 118633025) has the molecular formula C21H17IO2 and a molecular weight of 428.27 g/mol. Its IUPAC name is (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid
PubChem CID118633025
Molecular FormulaC21H17IO2
Molecular Weight428.27 g/mol
Exact Mass428.03
IUPAC Name(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid
SMILESCC/C(=C(/I)C(=O)O)c1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C21H17IO2/c1-2-17(20(22)21(23)24)15-9-5-10-16(13-15)19-12-6-8-14-7-3-4-11-18(14)19/h3-13H,2H2,1H3,(H,23,24)/b20-17-
InChIKeyACWSDKZDPCMWJF-JZJYNLBNSA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid?
The IUPAC name of (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid (CID 118633025) is (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid?
The canonical SMILES for (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid is CC/C(=C(/I)C(=O)O)c1cccc(-c2cccc3ccccc23)c1.
What is the InChIKey of (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid?
The InChIKey is ACWSDKZDPCMWJF-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H17IO2/c1-2-17(20(22)21(23)24)15-9-5-10-16(13-15)19-12-6-8-14-7-3-4-11-18(14)19/h3-13H,2H2,1H3,(H,23,24)/b20-17-.
What are the key properties of (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid?
(Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid has a molecular weight of 428.27 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-iodo-3-(3-naphthalen-1-ylphenyl)pent-2-enoic acid is sourced from PubChem (CID 118633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).