methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate

C33H32O4 — CID 15467784

IUPACmethyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCCCCc2ccc(/C=C/C(=O)OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C33H32O4/c1-36-32(34)22-20-26-18-16-24(28-12-6-8-14-30(26)28)10-4-3-5-11-25-17-19-27(21-23-33(35)37-2)31-15-9-7-13-29(25)31/h6-9,12-23H,3-5,10-11H2,1-2H3/b22-20+,23-21+
InChIKeyCCRDHYLDELSWJF-DQPVQCHKSA-N
MW492.62 g/mol
LogP7.32
Rot. Bonds10

About methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate

methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate (PubChem CID 15467784) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
PubChem CID15467784
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Namemethyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCCCCc2ccc(/C=C/C(=O)OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C33H32O4/c1-36-32(34)22-20-26-18-16-24(28-12-6-8-14-30(26)28)10-4-3-5-11-25-17-19-27(21-23-33(35)37-2)31-15-9-7-13-29(25)31/h6-9,12-23H,3-5,10-11H2,1-2H3/b22-20+,23-21+
InChIKeyCCRDHYLDELSWJF-DQPVQCHKSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
CID 175923096
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
4-[3-(4-formylnaphthalen-1-yl)propyl]naphthalene-1-carbaldehyde
CID 101016058
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
CID 164678380

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate (CID 15467784) is methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate is COC(=O)/C=C/c1ccc(CCCCCc2ccc(/C=C/C(=O)OC)c3ccccc23)c2ccccc12.
What is the InChIKey of methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate?
The InChIKey is CCRDHYLDELSWJF-DQPVQCHKSA-N. The full InChI is InChI=1S/C33H32O4/c1-36-32(34)22-20-26-18-16-24(28-12-6-8-14-30(26)28)10-4-3-5-11-25-17-19-27(21-23-33(35)37-2)31-15-9-7-13-29(25)31/h6-9,12-23H,3-5,10-11H2,1-2H3/b22-20+,23-21+.
What are the key properties of methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate?
methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate has a molecular weight of 492.62 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 15467784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).