6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C30H29Cl2FN2O3 — CID 134521222

IUPAC6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29Cl2FN2O3/c31-22-7-9-25(27(32)16-22)26-4-1-3-19-15-20(30(36)37)5-8-24(19)29(26)21-6-10-28(34-17-21)38-23-11-14-35(18-23)13-2-12-33/h5-10,15-17,23H,1-4,11-14,18H2,(H,36,37)/t23-/m0/s1
InChIKeyRGLNONOKEXPXSS-QHCPKHFHSA-N
MW555.48 g/mol
LogP7.19
Rot. Bonds8

About 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 134521222) has the molecular formula C30H29Cl2FN2O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID134521222
Molecular FormulaC30H29Cl2FN2O3
Molecular Weight555.48 g/mol
Exact Mass554.15
IUPAC Name6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29Cl2FN2O3/c31-22-7-9-25(27(32)16-22)26-4-1-3-19-15-20(30(36)37)5-8-24(19)29(26)21-6-10-28(34-17-21)38-23-11-14-35(18-23)13-2-12-33/h5-10,15-17,23H,1-4,11-14,18H2,(H,36,37)/t23-/m0/s1
InChIKeyRGLNONOKEXPXSS-QHCPKHFHSA-N
XLogP7.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 134521222) is 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is RGLNONOKEXPXSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O3/c31-22-7-9-25(27(32)16-22)26-4-1-3-19-15-20(30(36)37)5-8-24(19)29(26)21-6-10-28(34-17-21)38-23-11-14-35(18-23)13-2-12-33/h5-10,15-17,23H,1-4,11-14,18H2,(H,36,37)/t23-/m0/s1.
What are the key properties of 6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 555.48 g/mol, XLogP of 7.19, 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-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 134521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).