4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene

C32H31ClO3 — CID 18355547

IUPAC4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
SMILESClCCCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1
InChIInChI=1S/C32H31ClO3/c33-19-7-8-20-34-27-15-13-26(14-16-27)32-29-18-17-28(35-22-24-9-3-1-4-10-24)21-31(29)36-23-30(32)25-11-5-2-6-12-25/h1-6,9-18,21,30,32H,7-8,19-20,22-23H2
InChIKeyWJIMLMBIPRPMJI-UHFFFAOYSA-N
MW499.05 g/mol
LogP7.97
Rot. Bonds10

About 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene

4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene (PubChem CID 18355547) has the molecular formula C32H31ClO3 and a molecular weight of 499.05 g/mol. Its IUPAC name is 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
PubChem CID18355547
Molecular FormulaC32H31ClO3
Molecular Weight499.05 g/mol
Exact Mass498.20
IUPAC Name4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
SMILESClCCCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1
InChIInChI=1S/C32H31ClO3/c33-19-7-8-20-34-27-15-13-26(14-16-27)32-29-18-17-28(35-22-24-9-3-1-4-10-24)21-31(29)36-23-30(32)25-11-5-2-6-12-25/h1-6,9-18,21,30,32H,7-8,19-20,22-23H2
InChIKeyWJIMLMBIPRPMJI-UHFFFAOYSA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Me-344
CID 68026984
ME-143
CID 11151778
Triphendiol
CID 25022868
1-Methoxy-6-phenyl-6H-benzo[c]chromene
CID 44305900
(6S,6aR,7S,12aR)-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 90682494
(6S,6aR,7S,12aR)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 90682495
(2R,4S)-5,7-dimethoxy-4-methyl-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 155535739
4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol
CID 155559797
(6S,6aR,7S,12aR)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162650022
(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162652501
(6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162655879
(6S,6aR,7S,12aR)-4,11-diiodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162657099

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene (CID 18355547) is 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene is ClCCCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1.
What is the InChIKey of 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene?
The InChIKey is WJIMLMBIPRPMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClO3/c33-19-7-8-20-34-27-15-13-26(14-16-27)32-29-18-17-28(35-22-24-9-3-1-4-10-24)21-31(29)36-23-30(32)25-11-5-2-6-12-25/h1-6,9-18,21,30,32H,7-8,19-20,22-23H2.
What are the key properties of 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene?
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene has a molecular weight of 499.05 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene is sourced from PubChem (CID 18355547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).