2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide

C32H39NO4 — CID 56973697

IUPAC2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide
SMILESCCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C2c1ccccc1C(N)=O
InChIInChI=1S/C32H39NO4/c1-3-5-7-11-19-35-23-15-17-27-29(21-23)37-30-22-24(36-20-12-8-6-4-2)16-18-28(30)31(27)25-13-9-10-14-26(25)32(33)34/h9-10,13-18,21-22,31H,3-8,11-12,19-20H2,1-2H3,(H2,33,34)
InChIKeyMTYUAGPQJCRKEE-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.99
Rot. Bonds14

About 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide

2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide (PubChem CID 56973697) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide.

Molecular Properties

Compound Name2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide
PubChem CID56973697
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide
SMILESCCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C2c1ccccc1C(N)=O
InChIInChI=1S/C32H39NO4/c1-3-5-7-11-19-35-23-15-17-27-29(21-23)37-30-22-24(36-20-12-8-6-4-2)16-18-28(30)31(27)25-13-9-10-14-26(25)32(33)34/h9-10,13-18,21-22,31H,3-8,11-12,19-20H2,1-2H3,(H2,33,34)
InChIKeyMTYUAGPQJCRKEE-UHFFFAOYSA-N
XLogP7.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
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2-(4-butoxy-2-fluorophenyl)benzene-1,3-dicarboxamide
CID 172816845
2-[[2-(3-heptoxyanilino)acetyl]amino]benzamide
CID 54828856
3-amino-2-nonoxybenzamide
CID 107873437
2-ethyl-3-pentoxybenzamide
CID 67228177
3-ethoxy-9H-xanthen-9-amine
CID 20793754
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1,3-dihexadecoxybenzene
CID 12686834
9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate
CID 164735760

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide?
The IUPAC name of 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide (CID 56973697) is 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide.
What is the SMILES notation for 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide?
The canonical SMILES for 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide is CCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C2c1ccccc1C(N)=O.
What is the InChIKey of 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide?
The InChIKey is MTYUAGPQJCRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-3-5-7-11-19-35-23-15-17-27-29(21-23)37-30-22-24(36-20-12-8-6-4-2)16-18-28(30)31(27)25-13-9-10-14-26(25)32(33)34/h9-10,13-18,21-22,31H,3-8,11-12,19-20H2,1-2H3,(H2,33,34).
What are the key properties of 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide?
2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide has a molecular weight of 501.67 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide is sourced from PubChem (CID 56973697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).