1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine

C28H29NO2 — CID 169103817

IUPAC1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESC/C=C(\C)C1(c2ccc(N3CCCC3)cc2)C=Cc2c(ccc3cc(OC)ccc23)O1
InChIInChI=1S/C28H29NO2/c1-4-20(2)28(22-8-10-23(11-9-22)29-17-5-6-18-29)16-15-26-25-13-12-24(30-3)19-21(25)7-14-27(26)31-28/h4,7-16,19H,5-6,17-18H2,1-3H3/b20-4+
InChIKeyVSUWADLSAWZRMR-LRNAUUFOSA-N
MW411.55 g/mol
LogP6.72
Rot. Bonds4

About 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 169103817) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID169103817
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESC/C=C(\C)C1(c2ccc(N3CCCC3)cc2)C=Cc2c(ccc3cc(OC)ccc23)O1
InChIInChI=1S/C28H29NO2/c1-4-20(2)28(22-8-10-23(11-9-22)29-17-5-6-18-29)16-15-26-25-13-12-24(30-3)19-21(25)7-14-27(26)31-28/h4,7-16,19H,5-6,17-18H2,1-3H3/b20-4+
InChIKeyVSUWADLSAWZRMR-LRNAUUFOSA-N
XLogP6.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 21076405
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CID 22277973
1-(4-methoxyphenyl)piperidine
CID 10130315
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
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4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
1-[4-(8-methoxy-3-phenyl-2,4-dihydrobenzo[h]chromen-3-yl)phenyl]piperidine
CID 70177271
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
CID 142000325
2,2-bis(4-methoxyphenyl)-9-morpholin-4-ylbenzo[h]chromene-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 169103817) is 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine is C/C=C(\C)C1(c2ccc(N3CCCC3)cc2)C=Cc2c(ccc3cc(OC)ccc23)O1.
What is the InChIKey of 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is VSUWADLSAWZRMR-LRNAUUFOSA-N. The full InChI is InChI=1S/C28H29NO2/c1-4-20(2)28(22-8-10-23(11-9-22)29-17-5-6-18-29)16-15-26-25-13-12-24(30-3)19-21(25)7-14-27(26)31-28/h4,7-16,19H,5-6,17-18H2,1-3H3/b20-4+.
What are the key properties of 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 411.55 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(E)-but-2-en-2-yl]-8-methoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 169103817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).