2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

C27H21IO4 — CID 175273057

IUPAC2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1Cc1ccc2c(c1)cc(I)c1c3c(ccc12)CCCC3
InChIInChI=1S/C27H21IO4/c28-24-14-17-12-15(13-23-21(26(29)30)6-3-7-22(23)27(31)32)8-10-18(17)20-11-9-16-4-1-2-5-19(16)25(20)24/h3,6-12,14H,1-2,4-5,13H2,(H,29,30)(H,31,32)
InChIKeyDRWGFAHSRKHLNR-UHFFFAOYSA-N
MW536.37 g/mol
LogP6.46
Rot. Bonds4

About 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 175273057) has the molecular formula C27H21IO4 and a molecular weight of 536.37 g/mol. Its IUPAC name is 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID175273057
Molecular FormulaC27H21IO4
Molecular Weight536.37 g/mol
Exact Mass536.05
IUPAC Name2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1Cc1ccc2c(c1)cc(I)c1c3c(ccc12)CCCC3
InChIInChI=1S/C27H21IO4/c28-24-14-17-12-15(13-23-21(26(29)30)6-3-7-22(23)27(31)32)8-10-18(17)20-11-9-16-4-1-2-5-19(16)25(20)24/h3,6-12,14H,1-2,4-5,13H2,(H,29,30)(H,31,32)
InChIKeyDRWGFAHSRKHLNR-UHFFFAOYSA-N
XLogP6.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (CID 175273057) is 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1Cc1ccc2c(c1)cc(I)c1c3c(ccc12)CCCC3.
What is the InChIKey of 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DRWGFAHSRKHLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21IO4/c28-24-14-17-12-15(13-23-21(26(29)30)6-3-7-22(23)27(31)32)8-10-18(17)20-11-9-16-4-1-2-5-19(16)25(20)24/h3,6-12,14H,1-2,4-5,13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 536.37 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-iodo-7,8,9,10-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175273057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).