2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid

C24H21NO3 — CID 130353490

IUPAC2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C24H21NO3/c1-13(2)15-5-8-17(24(26)27)20(11-15)23-18-7-4-14(3)10-21(18)28-22-12-16(25)6-9-19(22)23/h4-13H,3,25H2,1-2H3,(H,26,27)
InChIKeyVSDWDQMSBXAFHD-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid

2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid (PubChem CID 130353490) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid
PubChem CID130353490
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C24H21NO3/c1-13(2)15-5-8-17(24(26)27)20(11-15)23-18-7-4-14(3)10-21(18)28-22-12-16(25)6-9-19(22)23/h4-13H,3,25H2,1-2H3,(H,26,27)
InChIKeyVSDWDQMSBXAFHD-UHFFFAOYSA-N
XLogP3.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rhodamine 123
CID 9929799
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
3-(4-Amino-2-methoxyphenyl)-2H-1-benzopyran-2-one
CID 736324
methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate
CID 3156377
Rhodamine 123 free base
CID 65218
3,6-Diamino-9-(2-(methoxycarbonyl)phenyl)xanthylium chloride
CID 65217
2H-1-Benzopyran-2-one, 7-amino-3-phenyl-
CID 77751
Methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate, chloride, hydrate
CID 24207752
Dihydrorhodamine 123
CID 105032
3-(4-Aminophenyl)-6-methylchromen-2-one
CID 118724441
3-(4-Amino-2-methylphenyl)-2H-1-benzopyran-2-one
CID 776819
6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium
CID 4541001

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid (CID 130353490) is 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid is C=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1cc(C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid?
The InChIKey is VSDWDQMSBXAFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-13(2)15-5-8-17(24(26)27)20(11-15)23-18-7-4-14(3)10-21(18)28-22-12-16(25)6-9-19(22)23/h4-13H,3,25H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid?
2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid has a molecular weight of 371.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 130353490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).