4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid

C30H39NO7S — CID 14015564

IUPAC4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2[N+](=O)[O-])[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H39NO7S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)39-21-25-19-18-24(30(35)36)20-26(25)31(37)38/h7,12,14-20,27-28,32H,2-6,8-11,13,21H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1
InChIKeyKHISNWKTTYQCLL-QUCVIOJBSA-N
MW557.71 g/mol
LogP6.82
Rot. Bonds19

About 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid

4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid (PubChem CID 14015564) has the molecular formula C30H39NO7S and a molecular weight of 557.71 g/mol. Its IUPAC name is 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
PubChem CID14015564
Molecular FormulaC30H39NO7S
Molecular Weight557.71 g/mol
Exact Mass557.24
IUPAC Name4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2[N+](=O)[O-])[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H39NO7S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)39-21-25-19-18-24(30(35)36)20-26(25)31(37)38/h7,12,14-20,27-28,32H,2-6,8-11,13,21H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1
InChIKeyKHISNWKTTYQCLL-QUCVIOJBSA-N
XLogP6.82
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 177418403
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
3-nitro-4-pentylbenzoic acid
CID 70306199
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid (CID 14015564) is 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid is CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2[N+](=O)[O-])[C@@H](O)CCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid?
The InChIKey is KHISNWKTTYQCLL-QUCVIOJBSA-N. The full InChI is InChI=1S/C30H39NO7S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)39-21-25-19-18-24(30(35)36)20-26(25)31(37)38/h7,12,14-20,27-28,32H,2-6,8-11,13,21H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1.
What are the key properties of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid?
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid has a molecular weight of 557.71 g/mol, XLogP of 6.82, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid is sourced from PubChem (CID 14015564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).