[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate

C31H44N2O3 — CID 44589101

IUPAC[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C31H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-31(35)36-29-22-18-20-27(25-29)26-19-17-21-28(24-26)30(32)34/h9-10,17-22,24-25H,2-8,11-16,23H2,1H3,(H2,32,34)(H,33,35)/b10-9-
InChIKeyMQXZVOFKRCACLZ-KTKRTIGZSA-N
MW492.70 g/mol
LogP8.19
Rot. Bonds18

About [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate

[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate (PubChem CID 44589101) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate
PubChem CID44589101
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C31H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-31(35)36-29-22-18-20-27(25-29)26-19-17-21-28(24-26)30(32)34/h9-10,17-22,24-25H,2-8,11-16,23H2,1H3,(H2,32,34)(H,33,35)/b10-9-
InChIKeyMQXZVOFKRCACLZ-KTKRTIGZSA-N
XLogP8.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate (CID 44589101) is [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate?
The InChIKey is MQXZVOFKRCACLZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-31(35)36-29-22-18-20-27(25-29)26-19-17-21-28(24-26)30(32)34/h9-10,17-22,24-25H,2-8,11-16,23H2,1H3,(H2,32,34)(H,33,35)/b10-9-.
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate?
[3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate has a molecular weight of 492.70 g/mol, XLogP of 8.19, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)phenyl] N-[(Z)-heptadec-8-enyl]carbamate is sourced from PubChem (CID 44589101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).