6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C34H35ClN2O4 — CID 175953313

IUPAC6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCN(C)C(=O)C=CCN1CC[C@H](Oc2ccc(C3=C(c4ccccc4Cl)CCCc4cc(C(=O)O)ccc43)cc2)C1
InChIInChI=1S/C34H35ClN2O4/c1-36(2)32(38)11-6-19-37-20-18-27(22-37)41-26-15-12-23(13-16-26)33-28-17-14-25(34(39)40)21-24(28)7-5-9-30(33)29-8-3-4-10-31(29)35/h3-4,6,8,10-17,21,27H,5,7,9,18-20,22H2,1-2H3,(H,39,40)/t27-/m0/s1
InChIKeyKFPOWYQLOQNEHU-MHZLTWQESA-N
MW571.12 g/mol
LogP6.43
Rot. Bonds8

About 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 175953313) has the molecular formula C34H35ClN2O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID175953313
Molecular FormulaC34H35ClN2O4
Molecular Weight571.12 g/mol
Exact Mass570.23
IUPAC Name6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCN(C)C(=O)C=CCN1CC[C@H](Oc2ccc(C3=C(c4ccccc4Cl)CCCc4cc(C(=O)O)ccc43)cc2)C1
InChIInChI=1S/C34H35ClN2O4/c1-36(2)32(38)11-6-19-37-20-18-27(22-37)41-26-15-12-23(13-16-26)33-28-17-14-25(34(39)40)21-24(28)7-5-9-30(33)29-8-3-4-10-31(29)35/h3-4,6,8,10-17,21,27H,5,7,9,18-20,22H2,1-2H3,(H,39,40)/t27-/m0/s1
InChIKeyKFPOWYQLOQNEHU-MHZLTWQESA-N
XLogP6.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 175953313) is 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CN(C)C(=O)C=CCN1CC[C@H](Oc2ccc(C3=C(c4ccccc4Cl)CCCc4cc(C(=O)O)ccc43)cc2)C1.
What is the InChIKey of 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is KFPOWYQLOQNEHU-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35ClN2O4/c1-36(2)32(38)11-6-19-37-20-18-27(22-37)41-26-15-12-23(13-16-26)33-28-17-14-25(34(39)40)21-24(28)7-5-9-30(33)29-8-3-4-10-31(29)35/h3-4,6,8,10-17,21,27H,5,7,9,18-20,22H2,1-2H3,(H,39,40)/t27-/m0/s1.
What are the key properties of 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 571.12 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-5-[4-[(3S)-1-[4-(dimethylamino)-4-oxobut-2-enyl]pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 175953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).