4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid

C25H29IO3 — CID 70186052

IUPAC4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
SMILESC/C(=C\Oc1cc(C(=O)O)ccc1I)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29IO3/c1-15-11-19-20(25(5,6)10-9-24(19,3)4)13-18(15)16(2)14-29-22-12-17(23(27)28)7-8-21(22)26/h7-8,11-14H,9-10H2,1-6H3,(H,27,28)/b16-14+
InChIKeyMPZSPBPDMXWUTH-JQIJEIRASA-N
MW504.41 g/mol
LogP7.09
Rot. Bonds4

About 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid

4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid (PubChem CID 70186052) has the molecular formula C25H29IO3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
PubChem CID70186052
Molecular FormulaC25H29IO3
Molecular Weight504.41 g/mol
Exact Mass504.12
IUPAC Name4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
SMILESC/C(=C\Oc1cc(C(=O)O)ccc1I)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29IO3/c1-15-11-19-20(25(5,6)10-9-24(19,3)4)13-18(15)16(2)14-29-22-12-17(23(27)28)7-8-21(22)26/h7-8,11-14H,9-10H2,1-6H3,(H,27,28)/b16-14+
InChIKeyMPZSPBPDMXWUTH-JQIJEIRASA-N
XLogP7.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid?
The IUPAC name of 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid (CID 70186052) is 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid.
What is the SMILES notation for 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid?
The canonical SMILES for 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid is C/C(=C\Oc1cc(C(=O)O)ccc1I)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid?
The InChIKey is MPZSPBPDMXWUTH-JQIJEIRASA-N. The full InChI is InChI=1S/C25H29IO3/c1-15-11-19-20(25(5,6)10-9-24(19,3)4)13-18(15)16(2)14-29-22-12-17(23(27)28)7-8-21(22)26/h7-8,11-14H,9-10H2,1-6H3,(H,27,28)/b16-14+.
What are the key properties of 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid?
4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid has a molecular weight of 504.41 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid is sourced from PubChem (CID 70186052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).