benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid

C20H18N2O5 — CID 67851830

IUPACbenzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
SMILESNc1cccc(N)c1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5.C6H8N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;7-5-2-1-3-6(8)4-5/h1-8H,(H,15,16)(H,17,18);1-4H,7-8H2
InChIKeyKRXXAVSSLKJXFW-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.73
Rot. Bonds4

About benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid

benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid (PubChem CID 67851830) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid.

Molecular Properties

Compound Namebenzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
PubChem CID67851830
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namebenzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
SMILESNc1cccc(N)c1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5.C6H8N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;7-5-2-1-3-6(8)4-5/h1-8H,(H,15,16)(H,17,18);1-4H,7-8H2
InChIKeyKRXXAVSSLKJXFW-UHFFFAOYSA-N
XLogP3.73
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-phenoxybenzoic acid;hydrochloride
CID 70385625
[4-(3-aminophenoxy)phenyl]-[3,5-bis[4-(3-aminophenoxy)benzoyl]phenyl]methanone
CID 102447265
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
CID 122388831
4-[3-(3-hydroxyphenoxy)phenoxy]benzoic acid
CID 10426260
[6-[4-(3-aminophenoxy)benzoyl]naphthalen-2-yl]-[4-(3-aminophenoxy)phenyl]methanone
CID 177406182
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
3-aminobenzoic acid;azane
CID 159954068
3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
CID 162305453
bis[4-[3-[2-(3-aminophenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 22415190

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid?
The IUPAC name of benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid (CID 67851830) is benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid.
What is the SMILES notation for benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid?
The canonical SMILES for benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid is Nc1cccc(N)c1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid?
The InChIKey is KRXXAVSSLKJXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5.C6H8N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;7-5-2-1-3-6(8)4-5/h1-8H,(H,15,16)(H,17,18);1-4H,7-8H2.
What are the key properties of benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid?
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid is sourced from PubChem (CID 67851830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).