methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C29H27BrO6 — CID 174345106

IUPACmethyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2cc(Br)c2ccccc21
InChIInChI=1S/C20H17BrO2.C9H10O4/c1-23-20(22)17-8-4-7-13-14(17)9-10-15-12-5-2-3-6-16(12)19(21)11-18(13)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-11,17H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyOPBYKCVQOSLJMG-UHFFFAOYSA-N
MW551.43 g/mol
LogP6.40
Rot. Bonds3

About methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174345106) has the molecular formula C29H27BrO6 and a molecular weight of 551.43 g/mol. Its IUPAC name is methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namemethyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174345106
Molecular FormulaC29H27BrO6
Molecular Weight551.43 g/mol
Exact Mass550.10
IUPAC Namemethyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2cc(Br)c2ccccc21
InChIInChI=1S/C20H17BrO2.C9H10O4/c1-23-20(22)17-8-4-7-13-14(17)9-10-15-12-5-2-3-6-16(12)19(21)11-18(13)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-11,17H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyOPBYKCVQOSLJMG-UHFFFAOYSA-N
XLogP6.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174345106) is methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2cc(Br)c2ccccc21.
What is the InChIKey of methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is OPBYKCVQOSLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO2.C9H10O4/c1-23-20(22)17-8-4-7-13-14(17)9-10-15-12-5-2-3-6-16(12)19(21)11-18(13)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-11,17H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 551.43 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174345106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).