2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid

C27H24O6 — CID 134370983

IUPAC2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid
SMILESCc1cc2c3cc(C)c(CC(=O)O)cc3c3cc(CC(=O)O)c(C)cc3c2cc1CC(=O)O
InChIInChI=1S/C27H24O6/c1-13-4-19-20-5-14(2)17(11-26(30)31)8-23(20)24-9-18(12-27(32)33)15(3)6-21(24)22(19)7-16(13)10-25(28)29/h4-9H,10-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWZHUBDVHHAOVDK-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.95
Rot. Bonds6

About 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid

2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid (PubChem CID 134370983) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid
PubChem CID134370983
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid
SMILESCc1cc2c3cc(C)c(CC(=O)O)cc3c3cc(CC(=O)O)c(C)cc3c2cc1CC(=O)O
InChIInChI=1S/C27H24O6/c1-13-4-19-20-5-14(2)17(11-26(30)31)8-23(20)24-9-18(12-27(32)33)15(3)6-21(24)22(19)7-16(13)10-25(28)29/h4-9H,10-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWZHUBDVHHAOVDK-UHFFFAOYSA-N
XLogP4.95
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-(4-amino-5-fluoro-2-methylphenyl)acetic acid
CID 91755197
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 19098396
2-(5-hydroxy-2,3-dimethylphenyl)acetic acid
CID 118996271
2-(2-methylphenyl)acetic acid
CID 67440217
2-[4-(4-hydroxyphenyl)-2-methylphenyl]acetic acid
CID 69250677
2-(4-isocyano-2-methylphenyl)acetic acid
CID 168831580
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)acetic acid
CID 82526321
2-(4-bromo-5-methyl-2-pyridinyl)acetic acid
CID 118799239
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868

Frequently Asked Questions

What is the IUPAC name of 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid?
The IUPAC name of 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid (CID 134370983) is 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid.
What is the SMILES notation for 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid?
The canonical SMILES for 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid is Cc1cc2c3cc(C)c(CC(=O)O)cc3c3cc(CC(=O)O)c(C)cc3c2cc1CC(=O)O.
What is the InChIKey of 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid?
The InChIKey is WZHUBDVHHAOVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-13-4-19-20-5-14(2)17(11-26(30)31)8-23(20)24-9-18(12-27(32)33)15(3)6-21(24)22(19)7-16(13)10-25(28)29/h4-9H,10-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid?
2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid has a molecular weight of 444.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid is sourced from PubChem (CID 134370983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).