4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid

C34H30N2O5 — CID 54286741

IUPAC4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid
SMILESO=C(O)NCCCCNC(=O)c1ccc(C2(c3ccccc3)COc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C34H30N2O5/c37-32(35-20-8-9-21-36-33(38)39)23-16-18-25(19-17-23)34(24-10-2-1-3-11-24)22-40-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)31(30)41-34/h1-7,10-19,36H,8-9,20-22H2,(H,35,37)(H,38,39)
InChIKeyRUQFOFSTYUNAQC-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.49
Rot. Bonds8

About 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid

4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid (PubChem CID 54286741) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid
PubChem CID54286741
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid
SMILESO=C(O)NCCCCNC(=O)c1ccc(C2(c3ccccc3)COc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C34H30N2O5/c37-32(35-20-8-9-21-36-33(38)39)23-16-18-25(19-17-23)34(24-10-2-1-3-11-24)22-40-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)31(30)41-34/h1-7,10-19,36H,8-9,20-22H2,(H,35,37)(H,38,39)
InChIKeyRUQFOFSTYUNAQC-UHFFFAOYSA-N
XLogP6.49
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid with MolForge

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Related Compounds

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CID 142553673
4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid?
The IUPAC name of 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid (CID 54286741) is 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid.
What is the SMILES notation for 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid?
The canonical SMILES for 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid is O=C(O)NCCCCNC(=O)c1ccc(C2(c3ccccc3)COc3c(c4ccccc4c4ccccc34)O2)cc1.
What is the InChIKey of 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid?
The InChIKey is RUQFOFSTYUNAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c37-32(35-20-8-9-21-36-33(38)39)23-16-18-25(19-17-23)34(24-10-2-1-3-11-24)22-40-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)31(30)41-34/h1-7,10-19,36H,8-9,20-22H2,(H,35,37)(H,38,39).
What are the key properties of 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid?
4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid has a molecular weight of 546.62 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid is sourced from PubChem (CID 54286741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).