3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide

C32H30N2O5 — CID 139462429

IUPAC3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide
SMILESCc1cc(OCCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Nc5ccccc5)c4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30N2O5/c1-21-17-27-30(35)26-14-13-25(20-28(26)39-31(27)29(18-21)37-16-8-15-34(2)3)38-24-12-7-9-22(19-24)32(36)33-23-10-5-4-6-11-23/h4-7,9-14,17-20H,8,15-16H2,1-3H3,(H,33,36)
InChIKeyVXZAWULSRVYKGZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.63
Rot. Bonds9

About 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide

3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide (PubChem CID 139462429) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide
PubChem CID139462429
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide
SMILESCc1cc(OCCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Nc5ccccc5)c4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30N2O5/c1-21-17-27-30(35)26-14-13-25(20-28(26)39-31(27)29(18-21)37-16-8-15-34(2)3)38-24-12-7-9-22(19-24)32(36)33-23-10-5-4-6-11-23/h4-7,9-14,17-20H,8,15-16H2,1-3H3,(H,33,36)
InChIKeyVXZAWULSRVYKGZ-UHFFFAOYSA-N
XLogP6.63
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
CID 161171640
4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
CID 139462426
4-methoxy-2-methyl-6-phenoxyxanthen-9-one
CID 139462389
4-butoxy-N-(5,7-dimethyl-9-oxoxanthen-3-yl)benzamide
CID 23471925
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
CID 139462487
4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one
CID 139462518
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-phenoxybenzamide
CID 108730638
3-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 4981650

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide?
The IUPAC name of 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide (CID 139462429) is 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide.
What is the SMILES notation for 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide?
The canonical SMILES for 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide is Cc1cc(OCCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Nc5ccccc5)c4)ccc3c(=O)c2c1.
What is the InChIKey of 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide?
The InChIKey is VXZAWULSRVYKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-21-17-27-30(35)26-14-13-25(20-28(26)39-31(27)29(18-21)37-16-8-15-34(2)3)38-24-12-7-9-22(19-24)32(36)33-23-10-5-4-6-11-23/h4-7,9-14,17-20H,8,15-16H2,1-3H3,(H,33,36).
What are the key properties of 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide?
3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide has a molecular weight of 522.60 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide is sourced from PubChem (CID 139462429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).