(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid

C35H32ClNO7 — CID 102360805

IUPAC(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
SMILESCC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
InChIInChI=1S/C35H32ClNO7/c1-22-17-27-19-23(13-16-43-33(40)26-8-10-29(11-9-26)44-30-3-2-15-37-21-30)12-14-35(27,34(41)42)28(18-22)20-31(36)24-4-6-25(7-5-24)32(38)39/h2-12,14-15,18,20-21,23,27-28H,13,16-17,19H2,1H3,(H,38,39)(H,41,42)/b31-20-/t23-,27-,28-,35-/m0/s1
InChIKeyISVVPPOKPVDMHF-LWEQDFGKSA-N
MW614.09 g/mol
LogP7.63
Rot. Bonds10

About (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid

(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid (PubChem CID 102360805) has the molecular formula C35H32ClNO7 and a molecular weight of 614.09 g/mol. Its IUPAC name is (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
PubChem CID102360805
Molecular FormulaC35H32ClNO7
Molecular Weight614.09 g/mol
Exact Mass613.19
IUPAC Name(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
SMILESCC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
InChIInChI=1S/C35H32ClNO7/c1-22-17-27-19-23(13-16-43-33(40)26-8-10-29(11-9-26)44-30-3-2-15-37-21-30)12-14-35(27,34(41)42)28(18-22)20-31(36)24-4-6-25(7-5-24)32(38)39/h2-12,14-15,18,20-21,23,27-28H,13,16-17,19H2,1H3,(H,38,39)(H,41,42)/b31-20-/t23-,27-,28-,35-/m0/s1
InChIKeyISVVPPOKPVDMHF-LWEQDFGKSA-N
XLogP7.63
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid with MolForge

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Related Compounds

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CID 168289764
Pyridin-3-yl 4-butoxybenzoate
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CID 66546574
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CID 68291928
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US9938222, Example 110
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4-(Pyridin-3-yloxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The IUPAC name of (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid (CID 102360805) is (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid.
What is the SMILES notation for (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The canonical SMILES for (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid is CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1.
What is the InChIKey of (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The InChIKey is ISVVPPOKPVDMHF-LWEQDFGKSA-N. The full InChI is InChI=1S/C35H32ClNO7/c1-22-17-27-19-23(13-16-43-33(40)26-8-10-29(11-9-26)44-30-3-2-15-37-21-30)12-14-35(27,34(41)42)28(18-22)20-31(36)24-4-6-25(7-5-24)32(38)39/h2-12,14-15,18,20-21,23,27-28H,13,16-17,19H2,1H3,(H,38,39)(H,41,42)/b31-20-/t23-,27-,28-,35-/m0/s1.
What are the key properties of (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid has a molecular weight of 614.09 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid is sourced from PubChem (CID 102360805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).