2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid

C20H17NO4 — CID 67805180

IUPAC2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid
SMILESNC1=CCC(c2ccccc2)(c2cc(C(=O)O)ccc2C(=O)O)C=C1
InChIInChI=1S/C20H17NO4/c21-15-8-10-20(11-9-15,14-4-2-1-3-5-14)17-12-13(18(22)23)6-7-16(17)19(24)25/h1-10,12H,11,21H2,(H,22,23)(H,24,25)
InChIKeyPNSXRXHSDOULID-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid

2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid (PubChem CID 67805180) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid.

Molecular Properties

Compound Name2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid
PubChem CID67805180
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid
SMILESNC1=CCC(c2ccccc2)(c2cc(C(=O)O)ccc2C(=O)O)C=C1
InChIInChI=1S/C20H17NO4/c21-15-8-10-20(11-9-15,14-4-2-1-3-5-14)17-12-13(18(22)23)6-7-16(17)19(24)25/h1-10,12H,11,21H2,(H,22,23)(H,24,25)
InChIKeyPNSXRXHSDOULID-UHFFFAOYSA-N
XLogP3.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid?
The IUPAC name of 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid (CID 67805180) is 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid.
What is the SMILES notation for 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid?
The canonical SMILES for 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid is NC1=CCC(c2ccccc2)(c2cc(C(=O)O)ccc2C(=O)O)C=C1.
What is the InChIKey of 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid?
The InChIKey is PNSXRXHSDOULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c21-15-8-10-20(11-9-15,14-4-2-1-3-5-14)17-12-13(18(22)23)6-7-16(17)19(24)25/h1-10,12H,11,21H2,(H,22,23)(H,24,25).
What are the key properties of 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid?
2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid has a molecular weight of 335.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid is sourced from PubChem (CID 67805180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).