2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid

C23H15F3O4 — CID 19009340

IUPAC2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid
SMILESO=C(O)Cc1c2ccc(C(F)(F)F)cc2c(CC(=O)O)c2cc3ccccc3cc12
InChIInChI=1S/C23H15F3O4/c24-23(25,26)14-5-6-15-18(9-14)20(11-22(29)30)17-8-13-4-2-1-3-12(13)7-16(17)19(15)10-21(27)28/h1-9H,10-11H2,(H,27,28)(H,29,30)
InChIKeyRPPSRMKKVIEQMW-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.42
Rot. Bonds4

About 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid

2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid (PubChem CID 19009340) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid
PubChem CID19009340
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid
SMILESO=C(O)Cc1c2ccc(C(F)(F)F)cc2c(CC(=O)O)c2cc3ccccc3cc12
InChIInChI=1S/C23H15F3O4/c24-23(25,26)14-5-6-15-18(9-14)20(11-22(29)30)17-8-13-4-2-1-3-12(13)7-16(17)19(15)10-21(27)28/h1-9H,10-11H2,(H,27,28)(H,29,30)
InChIKeyRPPSRMKKVIEQMW-UHFFFAOYSA-N
XLogP5.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid?
The IUPAC name of 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid (CID 19009340) is 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid.
What is the SMILES notation for 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid?
The canonical SMILES for 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid is O=C(O)Cc1c2ccc(C(F)(F)F)cc2c(CC(=O)O)c2cc3ccccc3cc12.
What is the InChIKey of 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid?
The InChIKey is RPPSRMKKVIEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4/c24-23(25,26)14-5-6-15-18(9-14)20(11-22(29)30)17-8-13-4-2-1-3-12(13)7-16(17)19(15)10-21(27)28/h1-9H,10-11H2,(H,27,28)(H,29,30).
What are the key properties of 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid?
2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid has a molecular weight of 412.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid is sourced from PubChem (CID 19009340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).