(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid

C30H32O3 — CID 67797369

IUPAC(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12
InChIInChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1
InChIKeySHHCDJSQLGVAFF-WBPXFMCTSA-N
MW440.58 g/mol
LogP7.29
Rot. Bonds11

About (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid

(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid (PubChem CID 67797369) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
PubChem CID67797369
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Name(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12
InChIInChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1
InChIKeySHHCDJSQLGVAFF-WBPXFMCTSA-N
XLogP7.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-(naphthalen-1-ylmethoxy)cyclopentyl]hept-5-enoic acid
CID 23643049
methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
CID 67796858
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
CID 10809298
methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
CID 67796133
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
CID 19783487
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
carbonic acid;formaldehyde;1-prop-2-enylnaphthalene
CID 175360952
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid (CID 67797369) is (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12.
What is the InChIKey of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is SHHCDJSQLGVAFF-WBPXFMCTSA-N. The full InChI is InChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1.
What are the key properties of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 440.58 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67797369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).