N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide

C27H29NO4 — CID 22891489

IUPACN-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide
SMILESO=C(NCCOCCO)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H29NO4/c29-18-20-31-19-17-28-26(30)27(16-8-11-21-9-2-1-3-10-21)22-12-4-6-14-24(22)32-25-15-7-5-13-23(25)27/h1-7,9-10,12-15,29H,8,11,16-20H2,(H,28,30)
InChIKeyFUOHCOQSVFRAHV-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.23
Rot. Bonds10

About N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide

N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide (PubChem CID 22891489) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide
PubChem CID22891489
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide
SMILESO=C(NCCOCCO)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H29NO4/c29-18-20-31-19-17-28-26(30)27(16-8-11-21-9-2-1-3-10-21)22-12-4-6-14-24(22)32-25-15-7-5-13-23(25)27/h1-7,9-10,12-15,29H,8,11,16-20H2,(H,28,30)
InChIKeyFUOHCOQSVFRAHV-UHFFFAOYSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide (CID 22891489) is N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide is O=C(NCCOCCO)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide?
The InChIKey is FUOHCOQSVFRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c29-18-20-31-19-17-28-26(30)27(16-8-11-21-9-2-1-3-10-21)22-12-4-6-14-24(22)32-25-15-7-5-13-23(25)27/h1-7,9-10,12-15,29H,8,11,16-20H2,(H,28,30).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide is sourced from PubChem (CID 22891489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).