[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate

C31H31Cl2FN2O3 — CID 175715471

IUPAC[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate
SMILESNC(=O)Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H31Cl2FN2O3/c32-22-7-11-27(29(33)18-22)28-4-1-3-21-17-24(39-31(35)37)10-12-26(21)30(28)20-5-8-23(9-6-20)38-25-13-16-36(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H2,35,37)/t25-/m0/s1
InChIKeyOAKDVWXEGYAMSM-VWLOTQADSA-N
MW569.50 g/mol
LogP7.56
Rot. Bonds8

About [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate

[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate (PubChem CID 175715471) has the molecular formula C31H31Cl2FN2O3 and a molecular weight of 569.50 g/mol. Its IUPAC name is [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate.

Molecular Properties

Compound Name[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate
PubChem CID175715471
Molecular FormulaC31H31Cl2FN2O3
Molecular Weight569.50 g/mol
Exact Mass568.17
IUPAC Name[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate
SMILESNC(=O)Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H31Cl2FN2O3/c32-22-7-11-27(29(33)18-22)28-4-1-3-21-17-24(39-31(35)37)10-12-26(21)30(28)20-5-8-23(9-6-20)38-25-13-16-36(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H2,35,37)/t25-/m0/s1
InChIKeyOAKDVWXEGYAMSM-VWLOTQADSA-N
XLogP7.56
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate?
The IUPAC name of [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate (CID 175715471) is [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate.
What is the SMILES notation for [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate?
The canonical SMILES for [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate is NC(=O)Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate?
The InChIKey is OAKDVWXEGYAMSM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O3/c32-22-7-11-27(29(33)18-22)28-4-1-3-21-17-24(39-31(35)37)10-12-26(21)30(28)20-5-8-23(9-6-20)38-25-13-16-36(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H2,35,37)/t25-/m0/s1.
What are the key properties of [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate?
[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate has a molecular weight of 569.50 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate is sourced from PubChem (CID 175715471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).